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A small spherical liquid: a DFT molecular dynamics study of WAu12
Kirsi Manninen1, Pekka Pyykkö, Hannu Häkkinen
1Department of Physics, Nanoscience Center, University of Jyväskylä, P.O.B. 35, University of Jyväskylä, FIN-40014 Jyväskylä, Finland. kirsi.manninen@phys.jyu.fi
Abstract:
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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