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Atomic, Molecular and Optical Physics Commons™

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Faculty Publications

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Articles 31 - 60 of 74

Full-Text Articles in Atomic, Molecular and Optical Physics

Complexes With Atomic Gold Ions: Efficient Bisligand Formation, Felix Duensing, Elisabeth Gruber, Paul Martini, Marcelo Goulart, Michael Gatchell, Bilal Rasul, Olof E. Echt, Fabio Zappa, Masoomeh Mahmoodi-Darian, Paul Scheier Jun 2021

Complexes With Atomic Gold Ions: Efficient Bisligand Formation, Felix Duensing, Elisabeth Gruber, Paul Martini, Marcelo Goulart, Michael Gatchell, Bilal Rasul, Olof E. Echt, Fabio Zappa, Masoomeh Mahmoodi-Darian, Paul Scheier

Faculty Publications

Complexes of atomic gold with a variety of ligands have been formed by passing helium nanodroplets (HNDs) through two pickup cells containing gold vapor and the vapor of another dopant, namely a rare gas, diatomic molecule (H2, N2, O2, I2, P2), or various polyatomic molecules (H2O, CO2, SF6, C6H6, adamantane, imidazole, di-cyclopentadiene, and fullerene). The doped HNDs were irradiated by electrons; ensuing cations were identified in a high-resolution mass spectrometer. Anions were detected for benzene, di-cyclopentadiene, and fullerene. For most …

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Single-Shot Positron Annihilation Lifetime Spectroscopy Using A Liquid Scintillator, Joshua R. Machacek, Shawn Mctaggart, Larry W. Burggraf May 2021

Single-Shot Positron Annihilation Lifetime Spectroscopy Using A Liquid Scintillator, Joshua R. Machacek, Shawn Mctaggart, Larry W. Burggraf

Faculty Publications

Liquid scintillators provide a fast, single component response. However, they traditionally have a low flashpoint and high vapor pressure. We demonstrate the use of an EJ-309 scintillator (high flashpoint and low vapor pressure variant) to acquire single-shot positron annihilation lifetime spectroscopy spectra using a trap-based positron beam.

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Sf6+: Stabilizing Transient Ions In Helium Nanodroplets, Simon Albertini, Stefan Bergmeister, Felix Laimer, Paul Martini, Elisabeth Gruber, Fabio Zappa, Milan Ončák, Paul Scheier, Olof E. Echt Apr 2021

Sf6+: Stabilizing Transient Ions In Helium Nanodroplets, Simon Albertini, Stefan Bergmeister, Felix Laimer, Paul Martini, Elisabeth Gruber, Fabio Zappa, Milan Ončák, Paul Scheier, Olof E. Echt

Faculty Publications

There are myriads of ions that are deemed too short-lived to be experimentally accessible. One of them is SF6+. It has never been observed, although not for lack of trying. We demonstrate that long-lived SF6+ can be formed by doping charged helium nanodroplets (HNDs) with sulfur hexafluoride; excess helium is then gently stripped from the doped HNDs by collisions with helium gas. The ion is identified by high-resolution mass spectrometry (resolution m/Dm = 15000), the close agreement between the expected and observed yield of ions that contain minor sulfur isotopes, and collision-induced dissociation …

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Characterization Of A Boron-Loaded Deuterated Liquid Scintillator For Fast And Thermal Neutron Detection, Bryan V. Egner, Michael Febbraro, James E. Bevins Apr 2021

Characterization Of A Boron-Loaded Deuterated Liquid Scintillator For Fast And Thermal Neutron Detection, Bryan V. Egner, Michael Febbraro, James E. Bevins

Faculty Publications

The preparation and characterization of novel boron-loaded deuterated liquid scintillators (BLDLS) are presented for the first time to investigate the performance of a detector sensitive to both fast and thermal neutrons intended for future neutron spectroscopy measurements. Three deuterated toluene-based scintillation cocktails were produced, one without boron, one loaded with ortho-carborane (natural boron isotopic abundance), and one with 96 wt% 10B enriched ortho-carborane. General optical and material properties were analyzed to include the composition, density, index of refraction, photoluminescence emission spectra, and absorbance spectra in addition to the relative light yield, resolution, relative efficiency, and pulse-shape-discrimination performance for all three …

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Electronic Transitions In Rb2+ Dimers Solvated In Helium, Simon Albertini, Paul Martini, Arne Schiller, Harald Schöbel, Elham Ghavidel, Milan Ončák, Olof E. Echt, Paul Scheier Mar 2021

Electronic Transitions In Rb2+ Dimers Solvated In Helium, Simon Albertini, Paul Martini, Arne Schiller, Harald Schöbel, Elham Ghavidel, Milan Ončák, Olof E. Echt, Paul Scheier

Faculty Publications

We have measured depletion spectra of the heteronuclear (85Rb87Rb+) dimer cation complexed with up to 10 He atoms. Two absorption bands are observed between 920 and 250 nm. The transition into the repulsive 12Sigmau+ state of HeRb2+ gives rise to a broad feature at 790 nm (12650 cm–1); it exhibits a blueshift of 98 cm–1 per added He atom. The transition into the bound 1 2Piu state of HeRb2+ reveals vibrational structure with a band head at < 15522 cm–1, a harmonic …

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Photoinduced Trapping Of Charge At Sulfur Vacancies And Copper Ions In Photorefractive Sn2P2S6 Crystals, Timothy D. Gustafson, Eric M. Golden, Elizabeth M. Scherrer, Nancy C. Giles, A. A. Grabar, Sergey A. Basun, Jonathan E. Slagle [*], Larry E. Halliburton Feb 2021

Photoinduced Trapping Of Charge At Sulfur Vacancies And Copper Ions In Photorefractive Sn2P2S6 Crystals, Timothy D. Gustafson, Eric M. Golden, Elizabeth M. Scherrer, Nancy C. Giles, A. A. Grabar, Sergey A. Basun, Jonathan E. Slagle [*], Larry E. Halliburton

Faculty Publications

Electron paramagnetic resonance (EPR) is used to monitor photoinduced changes in the charge states of sulfur vacancies and Cu ions in tin hypothiodiphosphate. A Sn2P2S6 crystal containing Cu+ (3d10) ions at Sn2+ sites was grown by the chemical vapor transport method. Doubly ionized sulfur vacancies (V2+S) are also present in the as-grown crystal (where they serve as charge compensators for the Cu+ ions). For temperatures below 70 K, exposure to 532 or 633 nm laser light produces stable Cu2+ (3d9) ions, as electrons move from Cu+ ions to …

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Development Of A Modular Mixed-Radiation Directional Rotating Scatter Mask Detection System, Bryan V. Egner, Darren E. Holland, Larry W. Burggraf, James E. Bevins Jan 2021

Development Of A Modular Mixed-Radiation Directional Rotating Scatter Mask Detection System, Bryan V. Egner, Darren E. Holland, Larry W. Burggraf, James E. Bevins

Faculty Publications

The ability to simultaneously identify the direction of both fast neutrons, above 1 MeV, and gamma rays using a light-weight system consisting of a single 1” EJ-309 organic liquid scintillator and a plastic Spartan rotating scatter mask (RSM) is demonstrated computationally through Monte Carlo simulations and validated with experimental measurements. Two sets of directional measurements were performed with an americium–beryllium source, emitting both neutrons and gamma rays. The RSM identified the direction of the source within one 10° rotational increment in the azimuthal and polar directions based on both the neutron and gamma-ray induced signals discriminated by charge integration pulse-shape …

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A Fully Quantum Calculation Of Broadening And Shifting Coefficients Of The D1 And D2 Spectral Lines Of Alkali-Metal Atoms Colliding With Noble-Gas Atoms, Robert D. Loper, David E. Weeks Oct 2020

A Fully Quantum Calculation Of Broadening And Shifting Coefficients Of The D1 And D2 Spectral Lines Of Alkali-Metal Atoms Colliding With Noble-Gas Atoms, Robert D. Loper, David E. Weeks

Faculty Publications

We use the Baranger model to compute collisional broadening and shift rates for the D1 and D2 spectral lines of M + Ng, where M = K, Rb, Cs and Ng = He, Ne, Ar. Scattering matrix elements are calculated using the channel packet method, and non-adiabatic wavepacket dynamics are determined using the split-operator method together with a unitary transformation between adiabatic and diabatic representations. Scattering phase shift differences are weighted thermally and are integrated over temperatures ranging from 100 K to 800 K. We find that predicted broadening rates compare well with experiment, but shift rates are …

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Applications Of Portable Libs For Actinide Analysis, Ashwin P. Rao, John D. Auxier Ii, Dung Vu, Michael B. Shattan Jul 2020

Applications Of Portable Libs For Actinide Analysis, Ashwin P. Rao, John D. Auxier Ii, Dung Vu, Michael B. Shattan

Faculty Publications

A portable LIBS device was used for rapid elemental impurity analysis of plutonium alloys. This device demonstrates the potential for fast, accurate in-situ chemical analysis and could significantly reduce the fabrication time of plutonium alloys.

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Experimental Determination Of The (0/−) Level For Mg Acceptors In Β-Ga2O3 Crystals, Christopher A. Lenyk, Timothy D. Gustafson, Sergey A. Basun, Larry E. Halliburton, Nancy C. Giles Apr 2020

Experimental Determination Of The (0/−) Level For Mg Acceptors In Β-Ga2O3 Crystals, Christopher A. Lenyk, Timothy D. Gustafson, Sergey A. Basun, Larry E. Halliburton, Nancy C. Giles

Faculty Publications

Electron paramagnetic resonance (EPR) is used to experimentally determine the (0/−) level of the Mg acceptor in an Mg-doped β-Ga2O3 crystal. Our results place this level 0.65 eV (±0.05 eV) above the valence band, a position closer to the valence band than the predictions of several recent computational studies. The crystal used in this investigation was grown by the Czochralski method and contains large concentrations of Mg acceptors and Ir donors, as well as a small concentration of Fe ions and an even smaller concentration of Cr ions. Below room temperature, illumination with 325 nm laser light …

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Near-Infrared-Sensitive Photorefractive Sn2P2S6 Crystals Grown By The Bridgman Method, O. M. Shumelyuk, A. Y. Volkov, Y. Skrypka, Larry E. Halliburton, Nancy C. Giles, Christopher A. Lenyk, Sergey A. Basun, A. A. Grabar, Y. M. Vysochansky, S. G. Odoulov, D. R. Evans Mar 2020

Near-Infrared-Sensitive Photorefractive Sn2P2S6 Crystals Grown By The Bridgman Method, O. M. Shumelyuk, A. Y. Volkov, Y. Skrypka, Larry E. Halliburton, Nancy C. Giles, Christopher A. Lenyk, Sergey A. Basun, A. A. Grabar, Y. M. Vysochansky, S. G. Odoulov, D. R. Evans

Faculty Publications

Ferroelectric tin hypothiodiphosphate (Sn2P2S6) crystals are well-known for their significant piezoelectric, electro-optic, and nonlinear optical properties. These crystals have usually been grown by a vapor transport technique. We report in this paper on the first study of photorefractive nonlinearity in Sn2P2S6 crystals grown by the Bridgman method. Pronounced photorefraction is observed in the near-infrared region of the spectrum even with no preliminary optical sensitizing.

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Radiation-Induced Electron And Hole Traps In Ge1-XSnX (X = 0-0.094), Michael R. Hogsed, Kevin K. Choe, Norman Miguel, Buguo Wang, John Kouvetakis Feb 2020

Radiation-Induced Electron And Hole Traps In Ge1-XSnX (X = 0-0.094), Michael R. Hogsed, Kevin K. Choe, Norman Miguel, Buguo Wang, John Kouvetakis

Faculty Publications

The band structure of germanium changes significantly when alloyed with a few percent concentrations of tin, and while much work has been done to characterize and exploit these changes, the corresponding deep-level defect characteristics are largely unknown. In this paper, we investigate the dominant deep-level defects created by 2 MeV proton irradiation in Ge1 -xSnx (x = 0.0, 0.020, 0.053, 0.069, and 0.094) diodes and determine how the ionization energies of these defects change with tin concentrations. Deep-level transient spectroscopy measurements approximate the ionization energies associated with electron transitions to/from the valence band (hole traps) and conduction band (electron traps) …

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Spectroscopic Study On Pseudomonas Aeruginosa Biofilm In The Presence Of The Aptamer-Dna Scaffolded Silver Nanoclusters, Bidisha Sengupta, Prakash Adhikari, Esther Mallet, Ronald Havner, Prabhakar Pradhan Jan 2020

Spectroscopic Study On Pseudomonas Aeruginosa Biofilm In The Presence Of The Aptamer-Dna Scaffolded Silver Nanoclusters, Bidisha Sengupta, Prakash Adhikari, Esther Mallet, Ronald Havner, Prabhakar Pradhan

Faculty Publications

We report the effectiveness of silver nanocluster (Ag-NC) against the biofilm of Pseudomonas aeruginosa (PA). Two DNA aptamers specific for PA and part of their sequences were chosen as templates for growing the Ag-NC. While circular dichroism (CD) studies determined the presence of secondary structures, UV/Vis absorption, and fluorescence spectroscopic studies confirmed the formation of the fluorescent Ag-NC on the DNA templates. Furthermore, mesoscopic physics-based partial wave spectroscopy (PWS) was used to analyze the backscattered light signal that can detect the degree of nanoscale mass density/refractive index fluctuations to identify the biofilm formation, comparatively among the different aptamers with respect …

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Analytic Non-Adiabatic Derivative Coupling Terms For Spin-Orbit Mrci Wavefunctions. I. Formalism, Lachlan T. Belcher, Gary S. Kedziora, David E. Weeks Dec 2019

Analytic Non-Adiabatic Derivative Coupling Terms For Spin-Orbit Mrci Wavefunctions. I. Formalism, Lachlan T. Belcher, Gary S. Kedziora, David E. Weeks

Faculty Publications

Analytic gradients of electronic eigenvalues require one calculation per nuclear geometry, compared to at least 3n + 1 calculations for finite difference methods, where n is the number of nuclei. Analytic nonadiabatic derivative coupling terms (DCTs), which are calculated in a similar fashion, are used to remove nondiagonal contributions to the kinetic energy operator, leading to more accurate nuclear dynamics calculations than those that employ the Born-Oppenheimer approximation, i.e., that assume off-diagonal contributions are zero. The current methods and underpinnings for calculating both of these quantities, gradients and DCTs, for the State-Averaged MultiReference Configuration Interaction with Singles and Doubles (MRCI-SD) …

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Monte Carlo And Experimental Analysis Of A Novel Directional Rotating Scatter Mask Gamma Detection System, Julie V. Logan, Darren E. Holland, Larry W. Burggraf, Justin A. Clinton, Buckley E. O'Day Iii Dec 2019

Monte Carlo And Experimental Analysis Of A Novel Directional Rotating Scatter Mask Gamma Detection System, Julie V. Logan, Darren E. Holland, Larry W. Burggraf, Justin A. Clinton, Buckley E. O'Day Iii

Faculty Publications

Excerpt: This work demonstrates successful experimental operation of a prototype system to identify source direction which was modeled using a library of signals simulated using GEANT and a novel algorithm....

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Deep Donors And Acceptors In Β-Ga2O3 Crystals: Determination Of The Fe2+/3+ Level By A Noncontact Method, Christopher A. Lenyk, Timothy D. Gustafson, Larry E. Halliburton, Nancy C. Giles Dec 2019

Deep Donors And Acceptors In Β-Ga2O3 Crystals: Determination Of The Fe2+/3+ Level By A Noncontact Method, Christopher A. Lenyk, Timothy D. Gustafson, Larry E. Halliburton, Nancy C. Giles

Faculty Publications

Electron paramagnetic resonance (EPR), infrared absorption, and thermoluminescence (TL) are used to determine the Fe2+/3+ level in Fe-doped β-Ga2O3 crystals. With these noncontact spectroscopy methods, a value of 0.84 ± 0.05 eV below the conduction band is obtained for this level. Our results clearly establish that the E2 level observed in deep level transient spectroscopy (DLTS) experiments is due to the thermal release of electrons from Fe2+ ions. The crystals used in this investigation were grown by the Czochralski method and contained large concentrations of Fe acceptors and Ir donors, and trace amounts of Cr …

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Analytic Non-Adiabatic Derivative Coupling Terms For Spin-Orbit Mrci Wavefunctions. Ii. Derivative Coupling Terms And Coupling Angle For Khe (A2Π1/2) ⇔ Khe B2Σ1/2), Lachlan T. Belcher, Charlton D. Lewis, Gary S. Kedziora, David E. Weeks Dec 2019

Analytic Non-Adiabatic Derivative Coupling Terms For Spin-Orbit Mrci Wavefunctions. Ii. Derivative Coupling Terms And Coupling Angle For Khe (A2Π1/2) ⇔ Khe B2Σ1/2), Lachlan T. Belcher, Charlton D. Lewis, Gary S. Kedziora, David E. Weeks

Faculty Publications

A method for calculating the analytic nonadiabatic derivative coupling terms (DCTs) for spin-orbit multi-reference configuration interaction wavefunctions is reviewed. The results of a sample calculation using a Stuttgart basis for KHe are presented. Additionally, the DCTs are compared with a simple calculation based on the Nikitin’s 3 × 3 description of the coupling between the Σ and Π surfaces, as well as a method based on Werner’s analysis of configuration interaction coefficients. The nonadiabatic coupling angle calculated by integrating the radial analytic DCTs using these different techniques matches extremely well. The resultant nonadiabatic energy surfaces for KHe are presented.

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Quantitative Analysis Of Cerium-Gallium Alloys Using A Hand-Held Laser Induced Breakdown Spectroscopy Device, Ashwin P. Rao, Matthew Cook, Howard L. Hall, Michael B. Shattan Sep 2019

Quantitative Analysis Of Cerium-Gallium Alloys Using A Hand-Held Laser Induced Breakdown Spectroscopy Device, Ashwin P. Rao, Matthew Cook, Howard L. Hall, Michael B. Shattan

Faculty Publications

A hand-held laser-induced breakdown spectroscopy device was used to acquire spectral emission data from laser-induced plasmas created on the surface of cerium-gallium alloy samples with Ga concentrations ranging from 0–3 weight percent. Ionic and neutral emission lines of the two constituent elements were then extracted and used to generate calibration curves relating the emission line intensity ratios to the gallium concentration of the alloy. The Ga I 287.4-nm emission line was determined to be superior for the purposes of Ga detection and concentration determination. A limit of detection below 0.25%was achieved using a multivariate regression model of the Ga I …

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Influence Of Basis-Set Size On The X2Σ+1/2, A2Π1/2, A2Π3/2, And B2Σ1/2 Potential-Energy Curves, A2Π3/2 2 Vibrational Energies, And D1 And D2 Line Shapes Of Rb+He, L. Aaron Blank, Amit R. Sharma, David E. Weeks Mar 2018

Influence Of Basis-Set Size On The X2Σ+1/2, A2Π1/2, A2Π3/2, And B2Σ1/2 Potential-Energy Curves, A2Π3/2 2 Vibrational Energies, And D1 And D2 Line Shapes Of Rb+He, L. Aaron Blank, Amit R. Sharma, David E. Weeks

Faculty Publications

The X 2 Σ + 1 / 2 , A 2 Π 1 / 2 , A 2 Π 3 / 2 , and B 2 Σ + 1 / 2 potential-energy curves for Rb+He are computed at the spin-orbit multireference configuration interaction level of theory using a hierarchy of Gaussian basis sets at the double-zeta (DZ), triple-zeta (TZ), and quadruple-zeta (QZ) levels of valence quality. Counterpoise and Davidson-Silver corrections are employed to remove basis-set superposition error and ameliorate size-consistency error. An extrapolation is performed to obtain a final set of potential-energy curves in the complete basis-set (CBS) limit. This …

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Semiconductor Color-Center Structure And Excitation Spectra: Equation-Of-Motion Coupled-Cluster Description Of Vacancy And Transition-Metal Defect Photoluminescence, Jesse J. Lutz, Xiaofeng F. Duan, Larry W. Burggraf Jan 2018

Semiconductor Color-Center Structure And Excitation Spectra: Equation-Of-Motion Coupled-Cluster Description Of Vacancy And Transition-Metal Defect Photoluminescence, Jesse J. Lutz, Xiaofeng F. Duan, Larry W. Burggraf

Faculty Publications

Valence excitation spectra are computed for deep-center silicon-vacancy defects in 3C, 4H, and 6H silicon carbide (SiC), and comparisons are made with literature photoluminescence measurements. Optimizations of nuclear geometries surrounding the defect centers are performed within a Gaussian basis-set framework using many-body perturbation theory or density functional theory (DFT) methods, with computational expenses minimized by a QM/MM technique called SIMOMM. Vertical excitation energies are subsequently obtained by applying excitation-energy, electron-attached, and ionized equation-of-motion coupled-cluster (EOMCC) methods, where appropriate, as well as time-dependent (TD) DFT, to small models including only a few atoms adjacent to the defect center. We consider the …

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Electron Paramagnetic Resonance Study Of Neutral Mg Acceptors In Β-Ga2O3 Crystals, Brant E. Kananen, Larry E. Halliburton, Elizabeth M. Scherrer, K. T. Stevens, G. K. Foundos, K. B. Chang, Nancy C. Giles Aug 2017

Electron Paramagnetic Resonance Study Of Neutral Mg Acceptors In Β-Ga2O3 Crystals, Brant E. Kananen, Larry E. Halliburton, Elizabeth M. Scherrer, K. T. Stevens, G. K. Foundos, K. B. Chang, Nancy C. Giles

Faculty Publications

Electron paramagnetic resonance (EPR) is used to directly observe and characterize neutral Mg acceptors (Mg0Ga) in a β-Ga2O3 crystal. These acceptors, best considered as small polarons, are produced when the Mg-doped crystal is irradiated at or near 77 K with x rays. During the irradiation, neutral acceptors are formed when holes are trapped at singly ionized Mg acceptors (Mg−Ga). Unintentionally present Fe3+ (3d5) and Cr3+ (3d3) transition-metal ions serve as the corresponding electron traps. The hole is localized in a nonbonding p orbital on a threefold-coordinated oxygen ion …

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Sn Vacancies In Photorefractive Sn2P2S6 Crystals: An Electron Paramagnetic Resonance Study Of An Optically Active Hole Trap, Eric M. Golden, Sergey A. Basun, D. R. Evans, A. A. Grabar, I. M. Stoika, Nancy C. Giles, Larry E. Halliburton Oct 2016

Sn Vacancies In Photorefractive Sn2P2S6 Crystals: An Electron Paramagnetic Resonance Study Of An Optically Active Hole Trap, Eric M. Golden, Sergey A. Basun, D. R. Evans, A. A. Grabar, I. M. Stoika, Nancy C. Giles, Larry E. Halliburton

Faculty Publications

Electron paramagnetic resonance (EPR) is used to identify the singly ionized charge state of the Sn vacancy (V−Sn) in single crystals of Sn2P2S6 (often referred to as SPS). These vacancies, acting as a hole trap, are expected to be important participants in the photorefractive effect observed in undoped SPS crystals. In as-grown crystals, the Sn vacancies are doubly ionized (V2−Sn) with no unpaired spins. They are then converted to a stable EPR-active state when an electron is removed (i.e., a hole is trapped) during an illumination below 100 K …

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Investigation Of 186Re Via Radiative Thermal-Neutron Capture On 185Re, David A. Matters, Andrew G. Lerch, A. M. Hurst, L. Szentmiklosi, J. J. Carroll, B. Detwiler, Zs. Revay, John W. Mcclory, Stephen R. Mchale, R. B. Firestone, B. W. Sleaford, M. Krticka, T. Belgya May 2016

Investigation Of 186Re Via Radiative Thermal-Neutron Capture On 185Re, David A. Matters, Andrew G. Lerch, A. M. Hurst, L. Szentmiklosi, J. J. Carroll, B. Detwiler, Zs. Revay, John W. Mcclory, Stephen R. Mchale, R. B. Firestone, B. W. Sleaford, M. Krticka, T. Belgya

Faculty Publications

Partial ��-ray production cross sections and the total radiative thermal-neutron capture cross section for the 185Re(n,��)186Re reaction were measured using the Prompt Gamma Activation Analysis facility at the Budapest Research Reactor with an enriched 185Re target. The 186Re cross sections were standardized using well-known 35Cl(n,��)36Cl cross sections from irradiation of a stoichiometric natReCl3 target. The resulting cross sections for transitions feeding the 186Re ground state from low-lying levels below a cutoff energy of Ec=746keV were combined with a modeled probability of ground-state feeding from levels above E …

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Identification Of The Zinc-Oxygen Divacancy In Zno Crystals, Maurio S. Holston, Eric M. Golden, Brant E. Kananen, John W. Mcclory, Nancy C. Giles, Larry E. Halliburton Apr 2016

Identification Of The Zinc-Oxygen Divacancy In Zno Crystals, Maurio S. Holston, Eric M. Golden, Brant E. Kananen, John W. Mcclory, Nancy C. Giles, Larry E. Halliburton

Faculty Publications

An electron paramagnetic resonance (EPR) spectrum in neutron-irradiated ZnO crystals is assigned to the zinc-oxygen divacancy. These divacancies are observed in the bulk of both hydrothermally grown and seeded-chemical-vapor-transport-grown crystals after irradiations with fast neutrons. Neutral nonparamagnetic complexes consisting of adjacent zinc and oxygen vacancies are formed during the irradiation. Subsequent illumination below ∼150 K with 442 nm laser light converts these (V2−Zn − V2+O)0 defects to their EPR-active state (V−Zn − V2+O)+ as electrons are transferred to donors. The resulting photoinduced S = 1/2 spectrum of the …

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The Closo-Si12C12 Molecule From Cluster To Crystal: A Theoretical Prediction, Xiaofeng F. Duan, Larry W. Burggraf Mar 2016

The Closo-Si12C12 Molecule From Cluster To Crystal: A Theoretical Prediction, Xiaofeng F. Duan, Larry W. Burggraf

Faculty Publications

The structure of closo-Si12C12 is unique among stable SinCm isomers (n, m > 4) because of its high symmetry, π–π stacking of C6 rings and unsaturated silicon atoms at symmetrical peripheral positions. Dimerization potential surfaces reveal various dimerization reactions that form between two closo-Si12C12 molecules through Si–Si bonds at unsaturated Si atoms. As a result the closo-Si12C12 molecule is capable of polymerization to form stable 1D polymer chains, 2D crystal layers, and 3D crystals. 2D crystal structures formed by side-side polymerization satisfy eight Si valences on each monomer …

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Interstitial Silicon Ions In Rutile Tio2 Crystals, Eric M. Golden, Nancy C. Giles, Shan Yang, Larry E. Halliburton Apr 2015

Interstitial Silicon Ions In Rutile Tio2 Crystals, Eric M. Golden, Nancy C. Giles, Shan Yang, Larry E. Halliburton

Faculty Publications

Electron paramagnetic resonance (EPR) is used to identify a new and unique photoactive silicon-related point defect in single crystals of rutile TiO2. The importance of this defect lies in its assignment to interstitial silicon ions and the unexpected establishment of silicon impurities as a major hole trap in TiO2. Principal g values of this new S=1/2 center are 1.9159, 1.9377, and 1.9668 with principal axes along the [¯110],[001], and [110] directions, respectively. Hyperfine structure in the EPR spectrum shows the unpaired spin interacting equally with two Ti nuclei and unequally with two Si nuclei. These silicon …

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Theoretical Investigation Of Stabilities And Optical Properties Of Si12C12 Clusters, Xiaofeng F. Duan, Larry W. Burggraf Jan 2015

Theoretical Investigation Of Stabilities And Optical Properties Of Si12C12 Clusters, Xiaofeng F. Duan, Larry W. Burggraf

Faculty Publications

By sorting through hundreds of globally stable Si12C12 isomers using a potential surface search and using simulated annealing, we have identified low-energy structures. Unlike isomers knit together by Si–C bonds, the lowest energy isomers have segregated carbon and silicon regions that maximize stronger C–C bonding. Positing that charge separation between the carbon and silicon regions would produce interesting optical absorption in these cluster molecules, we used time-dependent density functional theory to compare the calculated optical properties of four isomers representing structural classes having different types of silicon and carbon segregation regions. Absorptions involving charge transfer between segregated …

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Lifetime Measurement Of The Cesium 6p3/2 Level Using Ultrafast Pump-Probe Laser Pulses, B. M. Patterson, J. F. Sell, T. Ehrenreich, M. A. Gearba, G. M. Brooke, J. Scoville, R. J. Knize Jan 2015

Lifetime Measurement Of The Cesium 6p3/2 Level Using Ultrafast Pump-Probe Laser Pulses, B. M. Patterson, J. F. Sell, T. Ehrenreich, M. A. Gearba, G. M. Brooke, J. Scoville, R. J. Knize

Faculty Publications

Using the inherent timing stability of pulses from a mode-locked laser, we measure the cesium 6P3/2 excited-state lifetime. An initial pump pulse excites cesium atoms in two counterpropagating atomic beams to the 6P3/2 level. A subsequent synchronized probe pulse ionizes atoms that remain in the excited state and the photoions are collected and counted. By selecting pump pulses that vary in time with respect to the probe pulses, we obtain a sampling of the excited-state population in time, resulting in a lifetime value of 30.462(46) ns. The measurement uncertainty (0.15%) is slightly larger than our previous report of …

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Sulfur Vacancies In Photorefractive Sn2P2S6 Crystals, Eric M. Golden, Sergey A. Basun, A. A. Grabar, I. M. Stoika, Nancy C. Giles, D. R. Evans, Larry E. Halliburton Dec 2014

Sulfur Vacancies In Photorefractive Sn2P2S6 Crystals, Eric M. Golden, Sergey A. Basun, A. A. Grabar, I. M. Stoika, Nancy C. Giles, D. R. Evans, Larry E. Halliburton

Faculty Publications

A photoinduced electron paramagnetic resonance (EPR) spectrum in single crystals of Sn2P2S6 (SPS) is assigned to an electron trapped at a sulfur vacancy. These vacancies are unintentionally present in undoped SPS crystals and are expected to play an important role in the photorefractive behavior of the material. Nonparamagnetic sulfur vacancies are formed during the initial growth of the crystal. Subsequent illumination below 100 K with 442 nm laser light easily converts these vacancies to EPR-active defects. The resulting S = 1/2 spectrum shows well-resolved and nearly isotropic hyperfine interactions with two P ions and two Sn ions. Partially resolved interactions …

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Magnetic Correlations And Pairing In The 1/5-Depleted Square Lattice Hubbard Model, Ehsan Khatami, Rajiv R.P. Singh, Warren E. Pickett, Richard T. Scalettar Sep 2014

Magnetic Correlations And Pairing In The 1/5-Depleted Square Lattice Hubbard Model, Ehsan Khatami, Rajiv R.P. Singh, Warren E. Pickett, Richard T. Scalettar

Faculty Publications

We study the single-orbital Hubbard model on the 1/5-depleted square-lattice geometry, which arises in such diverse systems as the spin-gap magnetic insulator CaV4O9 and ordered-vacancy iron selenides, presenting new issues regarding the origin of both magnetic ordering and superconductivity in these materials. We find a rich phase diagram that includes a plaquette singlet phase, a dimer singlet phase, a Néel and a block-spin antiferromagnetic phase, and stripe phases. Quantum Monte Carlo simulations show that the dominant pairing correlations at half filling change character from d wave in the plaquette phase to extended s wave upon transition to the Néel phase. …

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