A small spherical liquid: a DFT molecular dynamics study of WAu12.
نویسندگان
چکیده
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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ورودعنوان ژورنال:
- Physical chemistry chemical physics : PCCP
دوره 7 10 شماره
صفحات -
تاریخ انتشار 2005