Premium
Ab initio study of electronic structures of Pt n clusters ( n = 2–12)
Author(s) -
Xu WeiXing,
Schierbaum K. D.,
Goepel W.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)62:4<427::aid-qua10>3.0.co;2-4
Subject(s) - electronic structure , cluster (spacecraft) , ab initio , chemistry , ab initio quantum chemistry methods , molecular cluster , metal , series (stratigraphy) , computational chemistry , atomic physics , crystallography , molecular physics , physics , molecule , organic chemistry , computer science , programming language , paleontology , biology
Electronic structures of a series of Pt n clusters ( n = 2–12) have been calculated by ab initio method (SCF/MP2). The result shows that compared to that at the saturated coordination site, Pt at the unsaturated coordination site has lower Pt 65 electron occupancies, and the relationship between the electronic structure and the cluster size has been discussed. It is found that when the number of Pt in cluster reaches 7, electronic structures become more like the metallic ones. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 62 : 427–436, 1997