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  • Articles  (401)
  • National Academy of Sciences  (204)
  • American Institute of Physics (AIP)  (197)
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  • Articles  (401)
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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 1636-1649 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Supra-valence electron transfer from surface Cs-doped MoS2(0002) to electron acceptor adsorbates was investigated by high resolution x-ray photoelectron spectroscopy (HRXPS) in the valence band region and above the valence band maximum (VBM). Deposition of a sub-monolayer amount of Cs onto the basal plane of MoS2 introduced a new electron density of states at ca. 1.25 eV above VBM. Angle-resolved HRXPS and theoretical analysis located this electron density in the MoS2 layer. Upon the reaction with Cl2, this Cs-induced photoelectron almost completely disappeared and the Cs 3d and Cl 2p core levels indicated the formation of a surface Cs-chloride species. The Cs-covered MoS2(0002) surface also reacted with O2 to form surface peroxides and superoxides, as evidenced by two distinct binding energies of the O 1s core level peaks. However, the reaction with water proved to be more difficult: Exposure of the Cs-covered MoS2(0002) surface to H2O at 10−5 Torr did not result in electron transfer reaction, but the Cs/MoS2(0002) surface exposed to H2O at 1 Torr showed a substantial decrease in the density of states above VBM as well as formation of a surface-hydroxide, indicated by the O 1s core level position. Theoretical calculations using a full-potential linearized augmented plane wave density functional theory (FLAPW-DFT) confirm the conclusion based on experimental intensity anisotropy of the new peak: the Cs 6s electron transfers into the MoS2 substrate, forming the Cs/MoS2 electron donor–acceptor complex with Csδ+. In addition, all phenomena observed during the adsorption of electron donor–acceptor molecules are quantitatively accounted by the theory. © 1999 American Institute of Physics.
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  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 3863-3870 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A systematic ab initio study of the dynamic multipole polarizabilities of the halogen anions F−, Cl−, Br− and I− is presented. The effects of electron correlation are included for the static as well as for the frequency-dependent polarizabilities using time-dependent second-order Møller-Plesset perturbation theory. Large one-particle basis sets, optimized for polarizabilities, are used to obtain results near the MP2 basis set limit. For the anions Br− and I− also scalar relativistic effects are accounted for by means of the spin-free no-pair Hamiltonian H(circumflex)+sf1. For the static dipole polarizabilities of the anions F− and Cl− we find good agreement with recent correlated ab initio calculations, but for the higher multipole polarizabilities and for the anions Br− and I− the discrepancies relative to previous calculations and empirical estimates are large. The effects of electron correlation on the polarizabilities of these anions are in general extremely large, while relativistic effects are in all four investigated halogen anions only of minor importance. The dynamic polarizabilities of the halogen anions are combined with previously calculated dynamic polarizabilities for rare gas atoms and the molecules CO and N2 to obtain isotropic and anisotropic dispersion coefficients for the corresponding van der Waals complexes. © 1998 American Institute of Physics.
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  • 3
    Electronic Resource
    Electronic Resource
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 80 (1996), S. 5061-5066 
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: A new approach to simulate electronic transport at high energies in silicon is introduced, which is based on a mixture of evolutionary optimization algorithms and the Monte Carlo technique. The optimization technique of the evolutionary algorithm is used to find electron distributions which are in agreement with a given physical quantity, for example, a measured substrate current. In this way, the evolutionary algorithm can calculate backward the electron distributions from results of measurements. A mutation operator, which is based on the Monte Carlo technique, is used to direct the optimization of the evolutionary algorithm toward physically correct distributions. A comparison of the results of this new approach with electron distributions calculated by a full band Monte Carlo program demonstrates both the backward calculation ability of the evolutionary algorithm and the correctness of the physical model in the Monte Carlo-like mutation operator. It becomes obvious that the electron distribution in silicon is mainly determined by the scattering rates. By suppressing the optimization of the evolutionary algorithm the Monte Carlo-like mutation operator alone was found to provide a powerful new type of Monte Carlo technique. While these methods are not as precise as a full band Monte Carlo approach, they are shown to be numerically efficient and give also a good fit to reliability related hot electron effects. © 1996 American Institute of Physics.
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  • 4
    Electronic Resource
    Electronic Resource
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 79 (1996), S. 2755-2761 
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: We present results from numerical simulations of AlGaN/InGaN double-heterostructure light-emitting diodes. A highly convergent, fast, and memory efficient algorithm necessary for wide band-gap device simulation was developed and is described here. Charge carrier tunneling currents and a band to impurity recombination mechanism are included. The results compare favorably to experimental results. The results demonstrate that the saturation of power at high currents, the high rate of increase in currents at high voltages, and the reduced broadening of the optical emission spectrum at high biases, with only band-to-acceptor recombination occurring in the active region, are due to carriers leaving the active region by thermionic emission rather than recombining. © 1996 American Institute of Physics.
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  • 5
    Electronic Resource
    Electronic Resource
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 77 (1995), S. 3267-3276 
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The chemical potential and the capacitance of a 2D circular model quantum dot have been investigated for GaAs, InSb, and Si material parameters, covering a range from a few nanometers to micrometer dimensions. The Schrödinger equation has been solved self-consistently, with the inclusion of many-body effects, using a local density approximation as well as the optimized Krieger-Li-Iafrate exchange potential. Gate structures are included by use of the method of images. We have focused on quantum deviations from classical electrostatic capacitive behavior and found such deviations to be significant even for the material parameters of silicon for feature sizes smaller than 30 nm. The most striking features of quantum dot capacitance are signatures of the dot symmetry analogous to the orbital grouping in atoms: we find structure in the dot capacitance arising from quantum effects in correspondence with the filling of each group of energy-degenerate orbitals. We also cover the influence of a magnetic field perpendicular to the dot plane and we report some results for the chemical potential vs magnetic field and electron number, assuming an effective g-factor corresponding to the one of bulk gallium arsenide. © 1995 American Institute of Physics.
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  • 6
    Electronic Resource
    Electronic Resource
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 76 (1994), S. 4894-4896 
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The dielectric function of thin-film hydrogenated amorphous silicon (a-Si:H) grown on fused silica at different substrate temperatures has been investigated by spectroscopic ellipsometry. An improved interpretation of the ellipsometric data is based on a tetrahedron model that takes into account the influence of hydrogen incorporation in the amorphous network. It is shown that the film density can be derived from an accurate data interpretation, whereas the maximum value of the imaginary part of the dielectric function ε2max and the void volume fraction are not proportional to the density of a-Si:H films.
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  • 7
    Electronic Resource
    Electronic Resource
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 77 (1995), S. 1337-1373 
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The contributions of nonlocal mechanisms to nonlinear transport in semiconductors, with special emphasis on hot-electron emission at heterojunctions and its variations which are now commonly termed real-space transfer effects, are reviewed. The goal is to equitably account for and bring together the body of literature that has developed, often independently, in the U.S. and the former Soviet Union as well as in Europe and Japan. © 1995 American Institute of Physics.
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  • 8
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 1383-1389 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report the first application of a recently developed ab initio scheme for the calculation of electronic spectra of atoms and molecules in an environment of discrete, unpolarizable particles acting as a solvent. We simulate the 2P←2S excitation spectrum of atomic cesium in a solution of liquid helium and compare the results with experimental data taken from the literature. © 2000 American Institute of Physics.
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  • 9
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 1373-1382 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report the development of an ab initio scheme designed for the calculation of the electronic ground state and low-lying excited states of an atom or a molecule, perturbed by a weakly interacting environment of discrete, unpolarizable particles acting as a solvent. The model employs an ab initio partitioning ansatz that accounts for the effects of nonlocal exchange–overlap interactions between the solute and the solvent by means of a parametrized exchange–overlap operator and an effective metric in the pair-permutation, pair-additivity approximation, which is known to be valid in regions of small intermolecular overlap. Intramolecular perturbations like spin-orbit effects can be incorporated in the treatment. Due to its fast performance and built-in size-consistency, our model can be employed in the calculation of the electronic states of spectroscopically active fragments with many different settings of the environment. © 2000 American Institute of Physics.
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  • 10
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 1809-1813 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report relativistic all-electron coupled-cluster calculations on the gold dimer, using methods based on the Douglas–Kroll transformation. We use basis sets comprising up to i-type functions and study the dependence of Re, De, and ωe on basis set size, correlation method, and basis set superposition error. It is found that the dispersion interaction (electron correlation) between the gold d shells is described satisfactorily only if basis sets with angular momenta up to at least h functions are used. Møller–Plesset calculations up to fourth order tend to underestimate the bond distance, while averaged coupled-pair functional and coupled-cluster calculations including perturbative triples converge to molecular parameters close to experiment. Correlating the 5p semicore of the gold atoms is found to have a non-negligible contribution. © 2000 American Institute of Physics.
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