期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 7, 期 10, 页码 2208-2211出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b503656a
关键词
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The finite-temperature dynamics of WAu12, incorporating both electronic and structural effects, is studied using a density-functional-based Born-Oppenheimer molecular dynamics method. Molecular dynamics simulations for monomolecular WAu12 suggest a surface-melting-type behaviour of the angular degrees of freedom between 366 and 512 K. Thermally averaged electron density-of-states of WAu12 are compared to the experimental photoelectron spectra of WAu12.
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