Density functional studies of small platinum clusters

Autor:	Pablo Ordejón, David A. Drabold, James B. Adams, Sang H. Yang, K. M. Glassford
Rok vydání:	1997
Předmět:	Atomic orbital Icosahedral symmetry Chemistry Molecular vibration Physical chemistry Molecule General Materials Science Density functional theory Local-density approximation Bond energy Condensed Matter Physics Molecular physics Basis set
Zdroj:	Journal of Physics: Condensed Matter. 9:L39-L45
ISSN:	1361-648X 0953-8984
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::eaa59ab9d4391c4faa65ec72fe8a8dd5 https://doi.org/10.1088/0953-8984/9/5/002 Zobrazit plný text záznamu