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Density functional theory

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Articles 61 - 79 of 79

Full-Text Articles in Physics

Calculated Vibrational Properties Of Ubisemiquinones, Hari P. Lamichhane, Gary Hastings Jan 2013

Calculated Vibrational Properties Of Ubisemiquinones, Hari P. Lamichhane, Gary Hastings

Physics and Astronomy Faculty Publications

Density functional theory has been used to calculate harmonic normal mode vibrational frequencies for unlabeled and isotopelabeled ubisemiquinones in both the gas phase and in several solvents. It is shown that four methoxy group conformations are likely to be present in solution at room temperature. Boltzmann weighted infrared and Raman spectra for the four conformers were calculated, and composite spectra that are the sum of the Boltzmann weighted spectra were produced. These composite spectra were compared to experimental FTIR and resonance Raman spectra, and it is shown that the calculated band frequencies, relative band intensities, and 13C and 18 …

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Rhodizonic Acid On Noble Metals: Surface Reactivity And Coordination Chemistry, Donna A. Kunkel, James Hooper, Scott Simpson, Sumit Beniwal, Katie L. Morrow, Douglas C. Smith, Kimberly Cousins, Stephen Ducharme, Eva Zurek, Axel Enders Jan 2013

Rhodizonic Acid On Noble Metals: Surface Reactivity And Coordination Chemistry, Donna A. Kunkel, James Hooper, Scott Simpson, Sumit Beniwal, Katie L. Morrow, Douglas C. Smith, Kimberly Cousins, Stephen Ducharme, Eva Zurek, Axel Enders

Stephen Ducharme Publications

A study of the two-dimensional crystallization of rhodizonic acid on the crystalline surfaces of gold and copper is presented. Rhodizonic acid, a cyclic oxocarbon related to the ferroelectric croconic acid and the antiferroelectric squaric acid, has not been synthesized in bulk crystalline form yet. Capitalizing on surface-assisted molecular self-assembly, a two-dimensional analogue to the well-known solution-based coordination chemistry, two-dimensional structures of rhodizonic acid were stabilized under ultrahigh vacuum on Au(111) and Cu(111) surfaces. Scanning tunneling microscopy, coupled with first-principles calculations, reveals that on the less reactive Au surface, extended two-dimensional islands of rhodizonic acid are formed, in which the molecules …

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Microstructure, Vacancies And Voids In Hydrogenated Amorphous Silicon, Rajendra Timilsina Dec 2012

Microstructure, Vacancies And Voids In Hydrogenated Amorphous Silicon, Rajendra Timilsina

Dissertations

This dissertation presents a theoretical and computational study of microstructure, vacancies and voids in hydrogenated amorphous silicon (a-Si:H). The microstructure consists of all possible silicon-hydrogen bonding configurations such as SiH, SiH2, SiH3 and SiH4. However, it is highly dominated (approximately 75% or even more) by monohydride (SiH) configurations. Furthermore, the hydrogen atoms locate in both clustered and diluted phases; as a result, the distribution becomes highly inhomogeneous. Approximately 5% of hydrogen atoms reside in a form of isolated monohydrides at the lower (7 at.%) concentration whereas such configurations do not appear at the higher concentrations …

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Microscopic Description Of Nuclear Fission At Finite Temperature, Jordan David Mcdonnell Aug 2012

Microscopic Description Of Nuclear Fission At Finite Temperature, Jordan David Mcdonnell

Doctoral Dissertations

While a predictive, microscopic theory of nuclear fission has been elusive, advances in computational techniques and in our understanding of nuclear structure are allowing us to make significant progress. Through nuclear energy density functional theory, we study the fission of thorium and uranium isotopes in detail. These nuclides have been thought to possess hyperdeformed isomers in the third minima of their potential energy surfaces, but microscopic theories tend to estimate either shallow or non- existent third minima in these nuclei. We seek an explanation in terms of neutron shell effects. We study how the fission pathways, the symmetry, and the …

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First Principles Studies Of Pattern Formations And Reactions On Catalyst Surfaces, Duy Le Jan 2012

First Principles Studies Of Pattern Formations And Reactions On Catalyst Surfaces, Duy Le

Electronic Theses and Dissertations

This dissertation undertakes theoretical research into the adsorption, pattern formation, and reactions of atoms, molecules, and layered materials on catalyst surfaces. These investigations are carried out from first-principles calculations of electronic and geometric structures using density functional theory (DFT) for predictions and simulations at the atomic scale. The results should be useful for further study of the catalytic activities of materials and for engineering functional nanostructures. The first part of the dissertation focuses on systematic first-principles simulations of the energetic pathways of CO oxidation on the Cu2O(100) surface. These simulations show CO to oxidize spontaneously on the O-terminated Cu2O(100) surface …

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Density Functional Theory Study On The Electronic Structure Of N- And P-Type Doped Srtio3 At Anodic Solid Oxide Fuel Cell Conditions, S. Suthirakun, Salai Cheettu Ammal, G. Xiao, Fanglin Chen, Hans-Conrad Zur Loye, Andreas Heyden Jan 2011

Density Functional Theory Study On The Electronic Structure Of N- And P-Type Doped Srtio3 At Anodic Solid Oxide Fuel Cell Conditions, S. Suthirakun, Salai Cheettu Ammal, G. Xiao, Fanglin Chen, Hans-Conrad Zur Loye, Andreas Heyden

Faculty Publications

The electronic conductivity and thermodynamic stability of mixed n-type and p-type doped SrTiO3 have been investigated at anodic solid oxide fuel cell (SOFC) conditions using density functional theory (DFT) calculations. In particular, constrained ab initio thermodynamic calculations have been performed to evaluate the phase stability and reducibility of various Nb- and Ga-doped SrTiO3 at synthesized and anodic SOFC conditions. The density of states (DOS) of these materials was analyzed to study the effects of n- and p-doping on the electronic conductivity. In agreement with experimental observations, we find that the transformation from 20% Nb-doped Sr-deficient SrTiO3 to a non-Sr-deficient phase …

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Real-Space Approach To Time Dependent Current Density Functional Theory, Daniel S. Jensen Jul 2010

Real-Space Approach To Time Dependent Current Density Functional Theory, Daniel S. Jensen

Theses and Dissertations

A real-space time-domain calculation of the frequency-dependent dielectric constant of nonmetallic crystals is outlined and the integrals required for this calculation are computed. The outline is based on time dependent current density functional theory and is partially implemented in the ab initio density functional theory FIREBALL program. The addition of a vector potential to the Hamiltonian of the system is discussed as well as the need to include the current density in addition to the particle density. The derivation of gradient integrals within a localized atomic-like orbital basis is presented for use in constructing the current density. Due to the …

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Stacking-Dependent Optical Conductivity Of Bilayer Graphene, Yingying Wang, Zhenhua Ni, Lei Liu, Yanhong Liu, Chunxiao Cong, Ting Yu, Xiao-Jun Wang, Dezhen Shen, Zexiang Shen Jan 2010

Stacking-Dependent Optical Conductivity Of Bilayer Graphene, Yingying Wang, Zhenhua Ni, Lei Liu, Yanhong Liu, Chunxiao Cong, Ting Yu, Xiao-Jun Wang, Dezhen Shen, Zexiang Shen

Department of Physics and Astronomy Faculty Publications

The optical conductivities of graphene layers are strongly dependent on their stacking orders. Our first-principle calculations show that, while the optical conductivities of single-layer graphene (SLG) and bilayer graphene (BLG) with Bernal stacking are almost frequency-independent in the visible region, the optical conductivity of twisted bilayer graphene (TBG) is frequency-dependent, giving rise to additional absorption features due to the band folding effect. Experimentally, we obtain from contrast spectra the optical conductivity profiles of BLG with different stacking geometries. Some TBG samples show additional features in their conductivity spectra, in full agreement with our calculation results, while a few samples give …

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Vibrational Analysis Of Flavone, Yusuf Erdoğdu, Ozan Ünsalan, M. Tahi̇r Güllüoğlu Jan 2009

Vibrational Analysis Of Flavone, Yusuf Erdoğdu, Ozan Ünsalan, M. Tahi̇r Güllüoğlu

Turkish Journal of Physics

In this study, the experimental and theoretical study on the structures and vibrations of flavone are presented. FT-IR and FT-Raman spectra of the molecule have been recorded in the 400-4000 cm^{-1} region and the 5-3500 cm^{-1} region, respectively. The molecular geometry and vibrational frequencies of flavone in the ground state have been calculated by using Density Functional method (B3LYP) in conjunction with 6-311++G(d,p) and 6-31++G(d) as basis sets.

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Predicting The Hydrogen Pressure To Achieve Ultralow Friction And Diamondlike Carbon Surfaces From First Principles, Haibo Guo, Yue Qi, Xiaodong Li Jun 2008

Predicting The Hydrogen Pressure To Achieve Ultralow Friction And Diamondlike Carbon Surfaces From First Principles, Haibo Guo, Yue Qi, Xiaodong Li

Faculty Publications

Hydrogen atmosphere can significantly change the tribological behavior at diamond and diamondlike carbon (DLC) surfaces and the friction-reducing effect depends on the partial pressure of hydrogen. We combined density functional theory modeling and thermodynamic quantities to predict the equilibrium partial pressures of hydrogen at temperature T, PH2 (T), for a fully atomic hydrogen passivated diamondsurface. Above the equilibrium PH2 (T), ultralow friction can be achieved at diamond and DLC surfaces. The calculation agrees well with friction tests at various testing conditions. We also show that PH2 (T) …

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Atomic Size Mismatch Strain Induced Surface Reconstructions, Jessica E. Bickel, Normand A. Modine, Anton Van Der Ven, Joanna Mirecki Millunchick Feb 2008

Atomic Size Mismatch Strain Induced Surface Reconstructions, Jessica E. Bickel, Normand A. Modine, Anton Van Der Ven, Joanna Mirecki Millunchick

Physics Faculty Publications

The effects of lattice mismatch strain and atomic size mismatch strain on surface reconstructions are analyzed using density functional theory. These calculations demonstrate the importance of an explicit treatment of alloying when calculating the energies of alloyed surface reconstructions. Lattice mismatch strain has little impact on surface dimer ordering for the α2(2×4) reconstruction of GaAs alloyed with In. However, atomic size mismatch strain induces the surface In atoms to preferentially alternate position, which, in turn, induces an alternating configuration of the surface anion dimers. These results agree well with experimental data for α2(2×4) domains in InGaAs∕GaAs surfaces.

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A Dft Study Of Iron-Oxide Nanoparticle Ground-State Geometries, Danielle Mcdermott Apr 2006

A Dft Study Of Iron-Oxide Nanoparticle Ground-State Geometries, Danielle Mcdermott

WWU Honors College Senior Projects

Density Functional Theory was used to construct a ground state configuration for Fe203, or maghemite. The bipyramidal structure that resulted from a numerical optimization scheme was computationally stable with a lower energy than individual (free) components of the molecule. These stable bipyramids form a basic building block to generate iron-oxide nanoparticles. The primary focus of the study is understanding appropriate input geometries and using proper basis sets to model the real system, and to approximate possible reaction kinetics with other compounds.

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Domain-Wall Magnetoresistance Of Co Nanowires, Renat F. Sabirianov, Ashok K. Solanki, J. D. Burton, Sitaram S. Jaswal, Evgeny Y. Tsymbal Aug 2005

Domain-Wall Magnetoresistance Of Co Nanowires, Renat F. Sabirianov, Ashok K. Solanki, J. D. Burton, Sitaram S. Jaswal, Evgeny Y. Tsymbal

Physics Faculty Publications

Using density functional theory implemented within a tight-binding linear muffin-tin orbital method we perform calculations of electronic, magnetic, and transport properties of ferromagnetic free-standing fcc Co wires with diameters up to 1.5 nm. We show that finite-size effects play an important role in these nanowires resulting in oscillatory behavior of electronic charge and the magnetization as a function of the wire thickness, and a nonmonotonic behavior of spin-dependent quantized conductance. We calculate the magnetoresistance (MR) of a domain wall (DW) modeled by a spin-spiral region of finite width sandwiched between two semi-infinite Co wire leads. We find that the DW …

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Double Excitations Within Time-Dependent Density Functional Theory Linear Response, Neepa T. Maitra, Fan Zhang, Robert J. Cave, Kieron Burke Apr 2004

Double Excitations Within Time-Dependent Density Functional Theory Linear Response, Neepa T. Maitra, Fan Zhang, Robert J. Cave, Kieron Burke

All HMC Faculty Publications and Research

Within the adiabatic approximation, time-dependent density functional theory yields only single excitations. Near states of double excitation character, the exact exchange–correlation kernel has a strong dependence on frequency. We derive the exact frequency-dependent kernel when a double excitation mixes with a single excitation, well separated from the other excitations, in the limit that the electron–electron interaction is weak. Building on this, we construct a nonempirical approximation for the general case, and illustrate our results on a simple model.

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Temperature Dependence Of Droplet Nucleation In A Yukawa Fluid, Jinsong Li, Gerald Wilemski Feb 2003

Temperature Dependence Of Droplet Nucleation In A Yukawa Fluid, Jinsong Li, Gerald Wilemski

Physics Faculty Research & Creative Works

We have studied the temperature dependence of gas-to-liquid nucleation in Yukawa fluids with gradient theory and density functional theory. Each of these nonclassical theories exhibits a weaker (i.e., better) temperature dependence than classical nucleation theory. At fixed temperature, the reversible work to form a critical nucleus found from gradient theory approaches the value given by density functional theory as the supersaturation increases. At high temperatures, the two theories remain quite close over a wide range of vapor densities. As the temperature is reduced, the difference between the two theories increases with decreasing vapor density. Compared to the classical theory we …

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First Principles Modeling Of Nanostructures, Serdar Öğüt Jan 2003

First Principles Modeling Of Nanostructures, Serdar Öğüt

Turkish Journal of Physics

Among the various theoretical tools for investigating microscopic material properties, ab initio (first principles) methods based on density functional theory and pseudopotentials have had a very good track record over the last two decades in terms of accuracy, reliability, and efficiency. The application of these methods to nanostructures to investigate their structural, electronic, and optical properties has, however, not been quite straightforward due to the large computational demand and new physics inherent in the nanometer and sub-nanometer size region. One particularly useful extension to overcome the computational demand imposed by localized nanostructures has been the introduction of methods based on …

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Unbiased Density Functional Solutions Of Freezing In Binary Mixtures Of Hard Or Soft Spheres, M. Valera, R. F. Bielby, F. J. Pinksi, Duane D. Johnson Jan 2001

Unbiased Density Functional Solutions Of Freezing In Binary Mixtures Of Hard Or Soft Spheres, M. Valera, R. F. Bielby, F. J. Pinksi, Duane D. Johnson

Duane D. Johnson

various size ratios, σ2/σ1, using density functional theory. The Grand Potential is minimized using an unbiased, discrete, real-space mesh that does not constrain the shape of the density, and, in many cases, leads to solutions qualitatively different from those using Gaussians and plane-waves. Besides the usual face-centered-cubic solid-solution phase for σ2/σ1≈1.0, we find a sublattice-melt phase for σ2/σ1=0.85–0.5 (where the small-sphere density is nonlocalized and multi-peaked) and the NaCl phase for σ2/σ1=0.45–0.35 (when the small-sphere density again sharpens). For a range of size ratios of soft sphere mixtures, we could not find stable nonuniform solutions. Preliminary calculations within a Modified-Weighted …

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Π-Systems As Lithium/Hydrogen Bond Acceptors: Some Theoretical Observations, Salai Cheettu Ammal, P. Venuvanalingam Jan 1998

Π-Systems As Lithium/Hydrogen Bond Acceptors: Some Theoretical Observations, Salai Cheettu Ammal, P. Venuvanalingam

Faculty Publications

Ab initio calculations at the Hartree–Fock and correlated levels and density functional theory calculations have been performed with 6-31++G(d,p) and 6-311++G(d,p)basis sets on LiF and HF complexes of benzene, ethylene, and acetylene. Complex binding energies have been corrected for basis set superposition error, and zero point energy corrections have been done on Hartree–Fock binding energies. Computed results indicate that the complexes exist in different conformations and among them those with π-lithium and π-hydrogen bonds are the most stable. π-lithium bonds are stronger than π-hydrogen bonds. The computed binding energies and geometry of HF complexes correlate well with the available experimental …

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The Slater–Pauling Curve: First Principles Calculations Of The Moments Of Fe1 − C Ni C And V1 − C Fe C, Duane Johnson, F. Pinski, J. Staunton Jan 1991

The Slater–Pauling Curve: First Principles Calculations Of The Moments Of Fe1 − C Ni C And V1 − C Fe C, Duane Johnson, F. Pinski, J. Staunton

Duane D. Johnson

We have performed calculations of the electronic structure of the random substitutional alloys Fe1−c Ni c and V1−c Fe c using the spin‐polarized, self‐consistent Korringa–Kohn–Rostoker coherent‐potential approximation (KKR‐CPA) method. This is a first principles method based on spin density functionaltheory and a local spin density approximation for the exchange and correlation functional. For fcc Fe1−c Ni c , a range of volumes were considered for 0.25

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