Open Access. Powered by Scholars. Published by Universities.®
- Discipline
- Keyword
-
- ELECTRONIC-STRUCTURE (11)
- APPROXIMATION (10)
- AB-INITIO (9)
- CLUSTERS (8)
- PHOTOELECTRON-SPECTROSCOPY (8)
-
- ATOMS (7)
- MOLECULES (7)
- ANIONS (6)
- IONIZATION ENERGIES (6)
- SPECTROSCOPY (6)
- STABILITY (6)
- AUGMENTED-WAVE METHOD (5)
- BINDING-ENERGIES (5)
- DENSITY (5)
- ENERGY (5)
- GAS-PHASE (5)
- IONS (5)
- DECKER SANDWICH (4)
- DENSITY-FUNCTIONAL THEORY (4)
- METAL-BENZENE COMPLEXES (4)
- SANDWICH CLUSTERS (4)
- Acoustics (3)
- BASIS-SETS (3)
- COMPLEXES (3)
- COUPLED-CLUSTER (3)
- ELECTRON-AFFINITIES (3)
- GOLD (3)
- NEGATIVE-IONS (3)
- SHELL STRUCTURE (3)
- TRANSITION-METAL DIATOMICS (3)
Articles 1 - 30 of 230
Full-Text Articles in Physics
Mathematical Model For The Role Of Multiple Pericentromeric Repeats On Heterochromatin Assembly, Puranjan Ghimire, Mo Motamedi, Richard Joh
Mathematical Model For The Role Of Multiple Pericentromeric Repeats On Heterochromatin Assembly, Puranjan Ghimire, Mo Motamedi, Richard Joh
Physics Publications
Although the length and constituting sequences for pericentromeric repeats are highly variable across eukaryotes, the presence of multiple pericentromeric repeats is one of the conserved features of the eukaryotic chromosomes. Pericentromeric heterochromatin is often misregulated in human diseases, with the expansion of pericentromeric repeats in human solid cancers. In this article, we have developed a mathematical model of the RNAi-dependent methylation of H3K9 in the pericentromeric region of fission yeast. Our model, which takes copy number as an explicit parameter, predicts that the pericentromere is silenced only if there are many copies of repeats. It becomes bistable or desilenced if …
Morphological Analysis Of Size And Shape (Mass): An Integrative Software Program For Morphometric Analyses Of Leaves, Tya S. Chuanromanee, James I. Cohen, Gillian L. Ryan
Morphological Analysis Of Size And Shape (Mass): An Integrative Software Program For Morphometric Analyses Of Leaves, Tya S. Chuanromanee, James I. Cohen, Gillian L. Ryan
Physics Publications
Morphometric analysis is a common approach for comparing and categorizing botanical samples; however, completing a suite of analyses using existing tools may require a multi-stage, multi-program process. To facilitate streamlined analysis within a single program, Morphological Analysis of Size and Shape (MASS) for leaves was developed. Its utility is demonstrated using exemplar leaf samples from Acer saccharum, Malus domestica, and Lithospermum.
Reduced Graphene Oxide On Nickel Foam For Supercapacitor Electrodes, Uma Ramabadran, Gillian Ryan, Xuan Zhou, Susan Farhat, Felicia Manciu, Yigang Tong, Ryan Ayler, Graham Garner
Reduced Graphene Oxide On Nickel Foam For Supercapacitor Electrodes, Uma Ramabadran, Gillian Ryan, Xuan Zhou, Susan Farhat, Felicia Manciu, Yigang Tong, Ryan Ayler, Graham Garner
Physics Publications
The focus of this paper is the investigation of reduced graphene oxide (GO)/nickel foam (RGON) samples for use as supercapacitor electrodes. Nickel foam samples were soaked in a GO suspension and dried before being subjected to two different methods to remove oxygen. Atmospheric pressure annealed (APA) samples were treated with a varying number (10–18) of nitrogen plasma jet scans, where sample temperatures did not exceed 280 °C. Furnace annealed (FA) samples were processed in an atmosphere of hydrogen and argon, at temperatures ranging from 600 °C to 900 °C. Environmental Scanning Electron Microscope (ESEM) data indicated that …
Rational Design Of Super-Alkalis And Their Role In Co2 Activation, Tianshan Zhao, Qian Wang, Puru Jena
Rational Design Of Super-Alkalis And Their Role In Co2 Activation, Tianshan Zhao, Qian Wang, Puru Jena
Physics Publications
Super-alkalis are clusters of atoms. With ionization potentials smaller than those of the alkali atoms, they are playing an increasing role in chemistry as highlighted by recent applications in solar cells as well as in Li-ion batteries. For the past 40 years superalkalis were designed using inorganic elements with the sp orbital character. Here, we show that a large class of superalkalis composed of only simple metal atoms, transition metal complexes as well as organic molecules can be designed by making use of electron counting rules beyond the octet rule. Examples include Al-3(+), Mn(B3N3H6)(2)(+), B9C3H12+, and C5NH6+ which obey the …
B-12(Scn)(12)(-): An Ultrastable Weakly Coordinating Dianion, Hong Fang, Puru Jena
B-12(Scn)(12)(-): An Ultrastable Weakly Coordinating Dianion, Hong Fang, Puru Jena
Physics Publications
Stable dianions that are weakly coordinating with metal ions are not common. In this work, we show that the thiocyanate SCN- anion, known for its detoxification property of cyanide CN- and antidegradation property of perovskite solar cell materials, can also be used to produce a new set of weakly coordinating B-12(SCN)(12)(-) dianion complexes which are potential candidates for the anionic part inside the electrolytes of metal-ion, especially the magnesium-ion-based, batteries.
Metal Chalcogenide Clusters With Closed Electronic Shells And The Electronic Properties Of Alkalis And Halogens, Vikas Chauhan, Arthur C. Reber, Shiv N. Khanna
Metal Chalcogenide Clusters With Closed Electronic Shells And The Electronic Properties Of Alkalis And Halogens, Vikas Chauhan, Arthur C. Reber, Shiv N. Khanna
Physics Publications
Clusters with filled electronic shells and a large gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) are generally energetically and chemically stable. Enabling clusters to become electron donors with low ionization energies or electron acceptors with high electron affinities usually requires changing the valence electron count. Here we demonstrate that a metal cluster may be transformed from an electron donor to an acceptor by exchanging ligands while the neutral form of the clusters has closed electronic shells. Our studies on Co6Te8(PEt3),(CO) (m + n = 6) clusters show that Co6Te8(PEt3)(6) has a closed …
The Effect Of Substituted Benzene Dicarboxylic Acid Linkers On The Optical Band Gap Energy And Magnetic Coupling In Manganese Trimer Metal Organic Frameworks, K. S. Asha, Arthur C. Reber, N. Ahmed, R. Nath, Shiv N. Khanna, Sukhendu Mandal
The Effect Of Substituted Benzene Dicarboxylic Acid Linkers On The Optical Band Gap Energy And Magnetic Coupling In Manganese Trimer Metal Organic Frameworks, K. S. Asha, Arthur C. Reber, N. Ahmed, R. Nath, Shiv N. Khanna, Sukhendu Mandal
Physics Publications
We have systematically studied a series of eight metal-organic frameworks (MOFs) in which the secondary building unit is a manganese trimer cluster, and the linkers are differently substituted benzene dicarboxylic acids (BDC). The optical band gap energy of the compounds vary from 2.62 eV to 3.57 eV, and theoretical studies find that different functional groups result in new states in the conduction band, which lie in the gap and lower the optical band gap energy. The optical absorption between the filled Mn 3d states and the ligands is weak due to minimal overlap of the states, and the measured optical …
Evolution Of The Spin Magnetic Moments And Atomic Valence Of Vanadium In Vcux+, Vagx+, And Vaux+ Clusters (X = 3–14), William H. Blades, Arthur C. Reber, Shiv N. Khanna, Luis López-Sosa, Patrizia Calaminici, Andreas M. Köster
Evolution Of The Spin Magnetic Moments And Atomic Valence Of Vanadium In Vcux+, Vagx+, And Vaux+ Clusters (X = 3–14), William H. Blades, Arthur C. Reber, Shiv N. Khanna, Luis López-Sosa, Patrizia Calaminici, Andreas M. Köster
Physics Publications
The atomic structures, bonding characteristics, spin magnetic moments, and stability of VCUx+, VAgx+, and VAux+ (x = 3-14) clusters were examined using density functional theory. Our studies indicate that the effective valence of vanadium is size-dependent and that at small sizes some of the valence electrons of vanadium are localized on vanadium, while at larger sizes the 3d orbitals of the vanadium participate in metallic bonding eventually quenching the spin magnetic moment. The electronic stability of the clusters may be understood through a split-shell model that partitions the valence electrons in either a delocalized shell or localized on the vanadium …
Symmetry And Magnetism In Ni9te6 Clusters Ligated By Co Or Phosphine Ligands, Arthur C. Reber, Vikas Chauhan, Shiv N. Khanna
Symmetry And Magnetism In Ni9te6 Clusters Ligated By Co Or Phosphine Ligands, Arthur C. Reber, Vikas Chauhan, Shiv N. Khanna
Physics Publications
The removal of a single ligand from the magnetic Ni9Te6(L)(8) (L = P(CH3)(3), CO) clusters is found to quench the magnetic moment. The reduction in magnetic moment is caused by a geometric deformation of the Ni9Te6 core that breaks the octahedral symmetry of the cluster. This effect is observed in both the CO and phosphine based ligands. The octahedral symmetry bare cluster is also found to have a large magnetic moment. These results highlight the dilemma faced by magnetic ligand protected clusters whose symmetry has been broken: whether to break the spin symmetry as in Hund's rules or to break …
Extracting Vibration Characteristics Of A Guitar Using Finite Element, Modal Analysis, And Digital Image Correlation Techniques, Kiran Patil, Javad Baqersad, Daniel Ludwigsen, Yaomin Dong
Extracting Vibration Characteristics Of A Guitar Using Finite Element, Modal Analysis, And Digital Image Correlation Techniques, Kiran Patil, Javad Baqersad, Daniel Ludwigsen, Yaomin Dong
Physics Publications
The sound quality generated by the guitar depends on the vibration characteristics (i.e. natural frequencies and mode shapes) of this instrument. Thus, it is of particular interest to the guitar manufacturers to be able to obtain global information about the characteristics of the guitar. Traditional sensors can only measure at discrete locations. However, digital image correlation (DIC) can measure full-field data on the surface of the structure. In the current paper, a finite element (FE) model of a guitar with free boundary configurations was developed using quadratic solid elements. An eigensolution was performed on the FE model to determine its …
Tuning The Plasmonic Properties Of Silver Nanopatterns Fabricated By Shadow Nanosphere Lithography, Whitney Ingram, Yizhuo He, Keenan Stone, William M. Dennis, Dexian Ye, Yiping Zhao
Tuning The Plasmonic Properties Of Silver Nanopatterns Fabricated By Shadow Nanosphere Lithography, Whitney Ingram, Yizhuo He, Keenan Stone, William M. Dennis, Dexian Ye, Yiping Zhao
Physics Publications
Regular silver (Ag) nanopatterns, from disconnected nanotriangles to well coupled triangular clusters of nanoparticles, were prepared by shadow nanosphere lithography at different incident angles θ from 0 degrees to 20 degrees with continuous azimuthal rotation. The resulting nanopatterns were consistent with predictions by numerical calculations and Monte Carlo simulations of adatoms with high diffusivity. The visible localized surface plasmon resonance of these nanopatterns was tuned by θ systematically due to the change in size, shape, and arrangement of Ag nanopatterns. These resonances were consistent with finite-difference time-domain simulations using realistic nanopatterns based upon scanning electron micrographs. Such a simple fabrication …
Latent Heat Recovery Modification From Sodium Acetate Trihydrate Due To Structural Changes Caused By Silver Nanoparticles, Gillian Ryan, Uma Ramabadran, Frederick Garcia
Latent Heat Recovery Modification From Sodium Acetate Trihydrate Due To Structural Changes Caused By Silver Nanoparticles, Gillian Ryan, Uma Ramabadran, Frederick Garcia
Physics Publications
Phase change materials (PCMs) have great potential as energy storage devices through the storage of thermal energy at low temperatures. Sodium acetate trihydrate (SAT) is a PCM commonly used for storing thermal energy for non-electric personal warmers, and releases that energy as latent heat during the phase transition from a supersaturated liquid state to a solid, crystal state at room temperature. SAT is an inexpensive, non-toxic PCM. These characteristics make SAT ideal for the development of reusable, non-electric neonatal blankets. This application requires careful optimization of the maximum temperature attained by the SAT solution, balanced by a prolonged heat release …
Cellular Hokey Pokey: A Coarse-Grained Model Of Lamellipodia Protrusion Dynamics Driven By Fluctuations In Actin Polymerization, Gillian Ryan, Dimitrios Vavylonis, Naoki Watanabe
Cellular Hokey Pokey: A Coarse-Grained Model Of Lamellipodia Protrusion Dynamics Driven By Fluctuations In Actin Polymerization, Gillian Ryan, Dimitrios Vavylonis, Naoki Watanabe
Physics Publications
Animal cells that spread onto a surface often rely on actin-rich cell extensions called lamellipodia to execute cell protrusion. XTC cells on a two-dimensional substrate exhibit regular protrusion and retraction of their lamellipodium, even though the cell is not translating. Travelling waves of protrusion have also been observed, similar to those observed in crawling cells. These periodic fluctuations in leading edge position have been linked to excitable actin dynamics near the cell edge using a one dimensional model of actin dynamics, as a function of arc-length along the cell. In this work we extend this earlier model of actin dynamics …
A Method For Measuring The Néel Relaxation Time In A Frozen Ferrofluid, Ronald J. Tackett, Jagdish Thakur, Nathaniel Mosher, Emily Perkins-Harbin, Ronald E. Kumon, Lihua Wang, Corneliu Rablau, Prem P. Vaishnava
A Method For Measuring The Néel Relaxation Time In A Frozen Ferrofluid, Ronald J. Tackett, Jagdish Thakur, Nathaniel Mosher, Emily Perkins-Harbin, Ronald E. Kumon, Lihua Wang, Corneliu Rablau, Prem P. Vaishnava
Physics Publications
We report a novel method of determining the average Néel relaxation time and its temperature dependence by calculating derivatives of the measured time dependence of temperature for a frozen ferrofluid exposed to an alternating magnetic field. The ferrofluid, composed of dextran-coated Fe3O4 nanoparticles (diameter 13.7 nm ± 4.7 nm), was synthesized via wet chemical precipitation and characterized by x-ray diffraction and transmission electron microscopy. An alternating magnetic field of constant amplitude (H0=20H0=20 kA/m) driven at frequencies of 171 kHz, 232 kHz, and 343 kHz was used to determine the temperature dependent magnetic energy absorption rate in the temperature range from …
Using Graphene To Control Magnetic Anisotropy And Interaction Between Supported Clusters, Sanjubala Sahoo, M Fhokrul Islam, Shiv N. Khanna
Using Graphene To Control Magnetic Anisotropy And Interaction Between Supported Clusters, Sanjubala Sahoo, M Fhokrul Islam, Shiv N. Khanna
Physics Publications
Stabilization of magnetic order in clusters/nanoparticles at elevated temperatures is a fundamentally challenging problem. The magnetic anisotropy energy (MAE) that prevents the thermal fluctuations of the magnetization direction can be around 1–10 K in free transition metal clusters of around a dozen atoms. Here we demonstrate that a graphene support can lead to an order of magnitude enhancement in the anisotropy of supported species. Our studies show that the MAE of supported Co5 and Co13 clusters on graphene increase by factors of 2.6 and 25, respectively. The enhancement is linked to the splitting of selected electronic orbitals that leads to …
A New Silicon Phase With Direct Band Gap And Novel Optoelectronic Properties, Yaguang Guo, Qian Wang, Yoshiyuki Kawazoe, Puru Jena
A New Silicon Phase With Direct Band Gap And Novel Optoelectronic Properties, Yaguang Guo, Qian Wang, Yoshiyuki Kawazoe, Puru Jena
Physics Publications
Due to the compatibility with the well-developed Si-based semiconductor industry, there is considerable interest in developing silicon structures with direct energy band gaps for effective sunlight harvesting. In this paper, using silicon triangles as the building block, we propose a new silicon allotrope with a direct band gap of 0.61 eV, which is dynamically, thermally and mechanically stable. Symmetry group analysis further suggests that dipole transition at the direct band gap is allowed. In addition, this new allotrope displays large carrier mobility (~104 cm/V · s) at room temperature and a low mass density (1.71 g/cm3), making …
New Single-Molecule Speckle Microscopy Reveals Modification Of The Retrograde Actin Flow By Focal Adhesions At Nanometer Scales, Sawako Yamashiro, Hiroaki Mizuno, Matthew B. Smith, Gillian L. Ryan, Tai Kiuchi, Dimitrios Vavylonis, Naoki Watanabe
New Single-Molecule Speckle Microscopy Reveals Modification Of The Retrograde Actin Flow By Focal Adhesions At Nanometer Scales, Sawako Yamashiro, Hiroaki Mizuno, Matthew B. Smith, Gillian L. Ryan, Tai Kiuchi, Dimitrios Vavylonis, Naoki Watanabe
Physics Publications
Speckle microscopy directly visualizes the retrograde actin flow, which is believed to promote cell-edge protrusion when linked to focal adhesions (FAs). However, it has been argued that, due to rapid actin turnover, the use of green fluorescent protein–actin, the lack of appropriate analysis algorithms, and technical difficulties, speckle microscopy does not necessarily report the flow velocities of entire actin populations. In this study, we developed a new, user-friendly single-molecule speckle (SiMS) microscopy using DyLight dye-labeled actin. Our new SiMS method enables in vivo nanometer-scale displacement analysis with a low localization error of ±8–8.5 nm, allowing accurate flow-velocity measurement for actin …
Potential Of Zro Clusters As Replacement Pd Catalyst, Swayamprabha Behera, Nicholas King, Devleena Samanta, Puru Jena
Potential Of Zro Clusters As Replacement Pd Catalyst, Swayamprabha Behera, Nicholas King, Devleena Samanta, Puru Jena
Physics Publications
Atomic clusters with specific size and composition and mimicking the chemistry of elements in the periodic table are commonly known as superatoms. It has been suggested that superatoms could be used to replace elements that are either scarce or expensive. Based on a photoelectron spectroscopy experiment of negatively charged ions, Castleman and co-workers [Proc. Natl. Acad. Sci. U.S.A.107, 975 (2010)] have recently shown that atoms of Ni, Pd, and Pt which are well known for their catalytic properties, have the same electronic structure as their counterpart isovalent diatomic species, TiO, ZrO, and WC, respectively. Based on this similarity they have …
Live Cell Interferometry Quantifies Dynamics Of Biomass Partitioning During Cytokinesis, Thomas A. Zangle, Michael A. Teitell, Jason Reed
Live Cell Interferometry Quantifies Dynamics Of Biomass Partitioning During Cytokinesis, Thomas A. Zangle, Michael A. Teitell, Jason Reed
Physics Publications
The equal partitioning of cell mass between daughters is the usual and expected outcome of cytokinesis for self-renewing cells. However, most studies of partitioning during cell division have focused on daughter cell shape symmetry or segregation of chromosomes. Here, we use live cell interferometry (LCI) to quantify the partitioning of daughter cell mass during and following cytokinesis. We use adherent and non-adherent mouse fibroblast and mouse and human lymphocyte cell lines as models and show that, on average, mass asymmetries present at the time of cleavage furrow formation persist through cytokinesis. The addition of multiple cytoskeleton-disrupting agents leads to increased …
Time-Resolved Photoluminescence From Defects In N-Type Gan, Michael A. Reshchikov
Time-Resolved Photoluminescence From Defects In N-Type Gan, Michael A. Reshchikov
Physics Publications
Point defects in GaN were studied with time-resolved photoluminescence (PL). The effects of temperature and excitation intensity on defect-related PL have been investigated theoretically and experimentally. A phenomenological model, based on rate equations, explains the dependence of the PL intensity on excitation intensity, as well as the PL lifetime and its temperature dependence. We demonstrate that time-resolved PL measurements can be used to find the concentrations of free electrons and acceptors contributing to PL in n-type semiconductors.
Surface Diffusion Driven Morphological Instability In Free-Standing Nickel Nanorod Arrays, Ebtihaj Alrashid Jr., Dexian Ye
Surface Diffusion Driven Morphological Instability In Free-Standing Nickel Nanorod Arrays, Ebtihaj Alrashid Jr., Dexian Ye
Physics Publications
Metallic nanostructures are thermodynamically unstable due to the excess of energy of large numbers of surface atoms. Morphological instability, such as Rayleigh breakup, sintering, and coalescence, can be observed at a temperature much lower than the bulk melting point of the metal. We study the morphological and crystalline evolution of well-aligned free-standing nickelnanorod arrays at elevated temperatures up to 600 °C. The as-deposited nickel nanorods are faceted with sharp nanotips, which are deformed at annealing temperatures higher than 400 °C due to strong surface diffusion. A mud-crack like pattern is formed in the samples annealed above 400 °C, leading to …
Lattice Thermal Conductivity In Bulk And Nanosheet Naxcoo2, Denis Demchenko, David B. Ameen
Lattice Thermal Conductivity In Bulk And Nanosheet Naxcoo2, Denis Demchenko, David B. Ameen
Physics Publications
In this paper we present the results of calculations of the lattice thermal conductivity of layered complex metal oxide NaxCoO2 within the Green–Kubo theory. Using NaxCoO2 we identify the two competing mechanisms responsible for the favorable scaling properties of the Green–Kubo method for calculating the lattice thermal conductivity. The artificial correlations of the heat flux fluctuations due to the finite size of the supercells are partially cancelled by the missing long wavelength acoustic phonon modes. We compute the lattice thermoelectric properties of bulk NaxCoO2 with varying stoichiometry, structural defects, and temperature. …
Green Luminescence In Mg-Doped Gan, Michael A. Reshchikov, Denis Demchenko, J. D. Mcnamara, S. Fernández-Garrido, R. Calarco
Green Luminescence In Mg-Doped Gan, Michael A. Reshchikov, Denis Demchenko, J. D. Mcnamara, S. Fernández-Garrido, R. Calarco
Physics Publications
A majority of the point defects in GaN that are responsible for broad photoluminescence (PL) bands remain unidentified. One of them is the green luminescence band (GL2) having a maximum at 2.35 eV which was observed previously in undoped GaN grown by molecular-beam epitaxy in Ga-rich conditions. The same PL band was observed in Mg-doped GaN, also grown in very Ga-rich conditions. The unique properties of the GL2 band allowed us to reliably identify it in different samples. The best candidate for the defect which causes the GL2 band is a nitrogen vacancy (VN). We propose that transitions of electrons …
Temperature Dependence Of Defect-Related Photoluminescence In Iii-V And Ii-Vi Semiconductors, Michael A. Reshchikov
Temperature Dependence Of Defect-Related Photoluminescence In Iii-V And Ii-Vi Semiconductors, Michael A. Reshchikov
Physics Publications
Mechanisms of thermal quenching of photoluminescence (PL) related to defects insemiconductors are analyzed. We conclude that the Schön-Klasens (multi-center) mechanism of the thermal quenching of PL is much more common for defects in III–V and II–VI semiconductorsas compared to the Seitz-Mott (one-center) mechanism. The temperature dependencies of PLare simulated with a phenomenological model. In its simplest version, three types of defects are included: a shallow donor, an acceptor responsible for the PL, and a nonradiative center that has the highest recombination efficiency. The case of abrupt and tunable thermal quenching ofPL is considered in more detail. This phenomenon is predicted …
Time-Resolved Photoluminescence From Defects In N-Type Gan, Michael A. Reshchikov
Time-Resolved Photoluminescence From Defects In N-Type Gan, Michael A. Reshchikov
Physics Publications
Point defects in GaN were studied with time-resolved photoluminescence (PL). The effects of temperature and excitation intensity on defect-related PL have been investigated theoretically and experimentally. A phenomenological model, based on rate equations, explains the dependence of the PL intensity on excitation intensity, as well as the PL lifetime and its temperature dependence. We demonstrate that time-resolved PL measurements can be used to find the concentrations of free electrons and acceptors contributing to PL in n-type semiconductors.
Carbon Defects As Sources Of The Green And Yellow Luminescence Bands In Undoped Gan, Michael A. Reshchikov, Denis Demchenko, A. Usikov, H. Helava, Yu Makarov
Carbon Defects As Sources Of The Green And Yellow Luminescence Bands In Undoped Gan, Michael A. Reshchikov, Denis Demchenko, A. Usikov, H. Helava, Yu Makarov
Physics Publications
In high-purity GaN grown by hydride vapor phase epitaxy, the commonly observed yellow luminescence (YL) band gives way to a green luminescence (GL) band at high excitation intensity. We propose that the GL band with a maximum at 2.4 eV is caused by transitions of electrons from the conduction band to the 0/+ level of the isolated CN defect. The YL band, related to transitions via the −/0 level of the same defect, has a maximum at 2.1 eV and can be observed only for some high-purity samples. However, in less pure GaN samples, where no GL band is observed, …
Self-Consistent Determination Of Hubbard U For Explaining The Anomalous Magnetism Of The Gd13 Cluster, Kun Tao, Jian Zhou, Qiang Sun, Qian Wang, V. S. Stepanyuk, Puru Jena
Self-Consistent Determination Of Hubbard U For Explaining The Anomalous Magnetism Of The Gd13 Cluster, Kun Tao, Jian Zhou, Qiang Sun, Qian Wang, V. S. Stepanyuk, Puru Jena
Physics Publications
The effective on-site Coulomb interaction (Hubbard U) is an important parameter for studying strongly correlated systems. While U is determined empirically by fitting to bulk values, its value for a cluster with a finite number of atoms remains uncertain. Here, we choose Gd13 as a prototypical example of a strongly correlated cluster. Contrary to the well-known results in transition-metal clusters where magnetic moments of clusters are larger than their bulk, in Gd13 cluster the magnetic moment issmaller than its bulk value. Using density functional theory and the linear response approach, we determine U self-consistently for the cluster and apply …
Aromatic Superhalogens, Brandon Child, Santanab Giri, Scott Gronert, Puru Jena
Aromatic Superhalogens, Brandon Child, Santanab Giri, Scott Gronert, Puru Jena
Physics Publications
No organic molecules with electron affinities near or above those of halogens are known. We show for the first time that aromaticity rules can be used to design molecules with electron affinities far exceeding those of halogen atoms either by tailoring the ligands of cyclopentadienyl or by multiple benzo-annulations of cyclopentadienyl in conjunction with the substitution of CH groups with isoelectronic N atoms. Results based on density functional theory reveal that the electron affinities of some of these organic molecules can reach as high as 5.59 eV, thus opening the door to new class of superhalogens that contain neither a …
Tailoring Li Adsorption On Graphene, Jian Zhou, Qiang Sun, Qian Wang, Puru Jena
Tailoring Li Adsorption On Graphene, Jian Zhou, Qiang Sun, Qian Wang, Puru Jena
Physics Publications
The technological potential of functionalized graphene has recently stimulated considerable interest in the study of the adsorption of metal atoms on graphene. However, a complete understanding of the optimal adsorption pattern of metal atoms on a graphene substrate has not been easy because of atomic relaxations at the interface and the interaction between metal atoms. We present a partial particle swarm optimization technique that allows us to efficiently search for the equilibrium geometries of metal atoms adsorbed on a substrate as a function of adatom concentration. Using Li deposition on graphene as an example we show that, contrary to previous …
Life2cl N (N = 4–6) Clusters: Double-Exchange Mediated Molecular Magnets, Kalpataru Pradhan, Purusottam Jena
Life2cl N (N = 4–6) Clusters: Double-Exchange Mediated Molecular Magnets, Kalpataru Pradhan, Purusottam Jena
Physics Publications
A systematic study of LiFe2Cl n (n = 4–6) clusters, based on gradient corrected density functional theory (DFT), shows that the electron contributed by Li can transform antiferromagnetic Fe2Cl n(n = 4 and 6) clusters into ferromagnetic clusters. In Fe2Cl6 (Fe2Cl4) cluster, the Fe atoms in +3 (+2) oxidation states are aligned antiferromagnetically, consistent with the super-exchange model. The extra electron from Li atom creates a charge disproportionation in the LiFe2Cl6(LiFe2Cl4) cluster that mediates the double-exchange interaction between the Fe atoms.Antiferromagnetic to ferromagnetic transition can also be induced by hole doping as seen to be the case with Fe2Cl5 which …