6533b86dfe1ef96bd12ca934
RESEARCH PRODUCT
A small spherical liquid: A DFT molecular dynamics study of WAu12
Hannu HäkkinenPekka PyykköKirsi Manninensubject
Electron densityPhotoemission spectroscopyChemistryDynamics (mechanics)General Physics and AstronomyElectron010402 general chemistry7. Clean energy01 natural sciencesSpectral line0104 chemical sciencesMolecular dynamicsChemical physics0103 physical sciencesDensity of statesElectronic effectPhysical chemistryPhysical and Theoretical Chemistry010306 general physicsdescription
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(-).
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2009-10-02 | Physical Chemistry Chemical Physics |