Growth pattern and bonding trends in Ptn (n=2-13) clusters:: Theoretical investigation based on first principle calculations

被引：78

作者：

Bhattacharyya, Kaustava ^{[1
]}

Majumder, Chiranjib ^{[1
]}

机构：

[1] Bhabha Atom Res Ctr, Div Chem, Bombay 400085, Maharashtra, India

来源：

CHEMICAL PHYSICS LETTERS | 2007年 / 446卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2007.08.084

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：374 / 379

页数：6

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