Authors
Sang H Yang, David A Drabold, James B Adams, Pablo Ordejón, Keith Glassford
Publication date
1997/2/3
Journal
Journal of physics: Condensed matter
Volume
9
Issue
5
Pages
L39
Publisher
IOP Publishing
Description
We present results of a density functional theory study of the structure and energetics of small Pt clusters. The method of calculation is based on the non-selfconsistent Harris functional version of LDA (as formulated by Sankey and Niklewski, and generalized to include d orbitals in the basis set), which produces excellent results for bulk Pt. We used a dynamical quenching algorithm to obtain minimum-energy structures of clusters for n= 2-6. The clusters with n= 4-6 are shown to be planar. For we found that there is a variety of low-symmetry geometries that are lower in energy than the icosahedral and cubo-octahedral structures. We also compute the vibrational states of n= 2-4, and show that the calculated vibrational frequency and bond energy of the Pt dimer are in good agreement with experiments.
Total citations
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Scholar articles
SH Yang, DA Drabold, JB Adams, P Ordejón… - Journal of physics: Condensed matter, 1997