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  • 1
    Electronic Resource
    Electronic Resource
    A new ab initio potential energy surface for hydrogen atom on ruthenium(0001) and its use for variational transition state theory and semiclassical tunneling calculations of the surface diffusion of hydrogen and deuterium (1990)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 94 (1990), S. 1973-1981 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100368a047
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  • 2
    Electronic Resource
    Electronic Resource
    Ab initio molecular dynamics simulations of liquid GaAs (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 7312-7318 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report results for the electronic, structural and dynamical properties of liquid GaAs simulated by using ab initio molecular dynamics. Results for the total and partial structure factors, self-diffusion properties, pair correlation and angular distribution functions, and the electronic density of states are presented. Our calculated structure factor and pair correlation functions are in good agreement with available experimental data. A "common neighbor" cluster analysis is used to examine the structure of the liquid. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477408
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  • 3
    Electronic Resource
    Electronic Resource
    Structural and electronic properties of CdS and CdSe clusters (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 943-949 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The structural and electronic properties of CdnXn (X=S,Se; n=2–8) are calculated using the finite-difference pseudopotential method in real space. The computed ground state atomic configurations for the CdnXn clusters deviate substantially from those for Si2n and GanAsn. The increased ionic character of the bonding in CdnXn clusters accounts for the observed structural variations. We calculate the highest occupied molecular orbital–lowest unoccupied molecular orbital gaps, binding energies, and polarizabilities of the clusters. We find a strong correlation between the binding energies and gaps. The computed polarizabilities for the (CdS, CdSe) clusters follow the same trend with size as for Si and GaAs. The polarizabilities rapidly approach the bulk limit from above for clusters with more than ∼10 atoms. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1329126
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  • 4
    Electronic Resource
    Electronic Resource
    First principles simulations of SiGe for the liquid and amorphous states (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 117 (2002), S. 3476-3483 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report results for ab initio molecular-dynamics simulations of SiGe liquid alloy (l-SiGe) near its melting point, and the amorphous alloy (a-SiGe) near absolute zero. The structural and electronic properties of l-SiGe and a-SiGe, diffusion constants for Si and Ge atoms in the liquid state, and dielectric functions for a-SiGe are presented and compared to previous calculations and to experiment. We find l-SiGe has a predominantly random structure with a slight phase separation of Si–Si and Ge–Ge bonds. Also, it is shown that the conductivity of l-SiGe has a metallic character and a-SiGe has a semiconductor-type conductivity. We predict diffusion constants for Si and Ge in l-SiGe near the melting point to be DSi≅1.9×10−4 cm2/s and DGe≅1.5×10−4 cm2/s. Upon cooling, the structure of l-SiGe changes significantly from a more close packedlike structure to an open tetrahedral arrangement of atoms with more Si–Si and Ge–Ge association than in the melt. Our total pair correlation function for a-SiGe agrees well with available experiment. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1488594
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  • 5
    Electronic Resource
    Electronic Resource
    Ab initio structures and polarizabilities of sodium clusters (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 4322-4332 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present quantitative ab initio calculations for Na cluster structures and polarizabilities, for all cluster sizes up to 20 atoms. Our calculations are performed by combining an ab initio core-corrected pseudopotential and a gradient-corrected density functional within a real space approach. We find the cluster bonding to be very floppy and catalog a host of low-energy quasi-degenerate isomers for all second-decade clusters. The existence of these isomers results in a band of polarizability values for each cluster size even at zero temperature. This eliminates any finer structure in the polarizability curve. We further show that the experimental polarizability values are consistently underestimated by calculations at zero temperature. By computing the effects of structure expansion and distortion due to a finite temperature we arrive at a quantitative agreement between theory and experiment. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1390524
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  • 6
    Electronic Resource
    Electronic Resource
    Erratum: "Ab initio structures and polarizabilities of sodium clusters" [J. Chem. Phys. 115, 4322 (2001)] (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 8714-8714 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1412232
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  • 7
    Electronic Resource
    Electronic Resource
    Structural transformation of quartz at high pressures (1991)
    [s.l.] : Nature Publishing Group
    Nature 353 (1991), S. 344-346 
    Details
    ISSN: 1476-4687
    Source: Nature Archives 1869 - 2009
    Topics: Biology , Chemistry and Pharmacology , Medicine , Natural Sciences in General , Physics
    Notes: [Auszug] Silica, an important constituent of the Earth's crust, exists in a number of allotropic forms. Among the various silica polymorphs, a-quartz is the stable structure at room temperature and at pressure below 3 GPa. At higher pressures, this structure persists as a metastable phase which gradually ...
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1038/353344a0
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  • 8
    Electronic Resource
    Electronic Resource
    Negative Poisson ratios in crystalline SiO 2 from first-principles calculations (1992)
    [s.l.] : Nature Publishing Group
    Nature 358 (1992), S. 222-224 
    Details
    ISSN: 1476-4687
    Source: Nature Archives 1869 - 2009
    Topics: Biology , Chemistry and Pharmacology , Medicine , Natural Sciences in General , Physics
    Notes: [Auszug] For a crystal with a tetragonal or hexagonal unit cell defined by the lattice parameters a and c, the Poisson ratio for a uniaxial loading along the c-axis is given by 0.5 Aa/a A In (a) Ac/c A In (c) (D Solids under such conditions usually deform to conserve volume: compression in one ...
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1038/358222a0
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  • 9
    Electronic Resource
    Electronic Resource
    Calculated thermodynamic properties of silica polymorphs (1995)
    Springer
    Physics and chemistry of minerals 22 (1995), S. 233-240 
    Details
    ISSN: 1432-2021
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract Accurate interatomic potentials have been employed to compute the phonon density of states of αquartz, stishovite and coesite polymorphs of silica. The temperature variation of several thermodynamic properties is calculated by using the phonon density of states to describe the vibrational entropy contribution to the free energy. Results for these polymorphs are in surprisingly good agreement with available experimental data. Moreover, the microscopic origin of quantitative differences in the heat capacity behavior of low and high density polymorphs is established.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00202256
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  • 10
    Electronic Resource
    Electronic Resource
    Structural properties of α-berlinite (AlPO4) (1998)
    Springer
    Physics and chemistry of minerals 25 (1998), S. 222-226 
    Details
    ISSN: 1432-2021
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract  We present first principles calculations for the structural properties of α-berlinite (AlPO4) as a function of pressure. The calculations were performed within the local density approximation using ab initio pseudopotentials and a plane-wave basis. We determined the lattice parameters, cohesive energy, and bulk modulus by minimizing the enthalpy of the solid with respect to lattice parameters. We find good agreement, within ∼2–3% of the experimentally observed values, for the structural properties as a function of pressure.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002690050106
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