Ab initio study of electronic structures of Ptn clusters (n = 2-12)

Electronic structures of a series of Ptn 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 Pt65 electron occupancies, and the relationship between the el...

Full description

Saved in:
Bibliographic Details
Published inInternational journal of quantum chemistry Vol. 62; no. 4; pp. 427 - 436
Main Authors Xu, Wei-Xing, Schierbaum, K. D., Goepel, W.
Format Journal Article
LanguageEnglish
Published New York John Wiley & Sons, Inc 1997
Online AccessGet full text

Cover

More Information
Summary:Electronic structures of a series of Ptn 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 Pt65 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
Bibliography:istex:0E9642BDD1AB4FC5C3815A986CFD92B4E253773B
ark:/67375/WNG-PVV5TN6P-D
ArticleID:QUA10
ISSN:0020-7608
1097-461X
DOI:10.1002/(SICI)1097-461X(1997)62:4<427::AID-QUA10>3.0.CO;2-4