Journal
CHEMICAL PHYSICS LETTERS
Volume 446, Issue 4-6, Pages 374-379Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2007.08.084
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We report a systematic trend in the structural evolution of Pt-n clusters based on the first principle calculation. We show that up to n = 9, Pt-n clusters favor planar geometries and a structural transition to non-planar geometries occur at n = 10, which further evolves into cubic structures for larger clusters. Based on the stability analysis, it is found that n = 6 and 10 are more stable than others. The bonding analysis showed that an enhanced p-orbital contribution causes the structural transition from two to three dimensional geometries. (C) 2007 Elsevier B.V. All rights reserved.
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