✦ LIBER ✦

Analysis of electronic structures and chemical bonding of metal-rich compounds. I. Density functional study of Pt metal, LiPt2, LiPt, and Li2Pt

✍ Scribed by Changhoon Lee; Myung-Hwan Whangbo; Jürgen Köhler

Book ID: 102876953
Publisher: John Wiley and Sons
Year: 2008
Tongue: English
Weight: 524 KB
Volume: 29
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.21020

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✦ Synopsis

Abstract

First principles density functional theory calculations were carried out for the series of metal‐rich compounds, LiPt~2~, LiPt, and Li~2~Pt, and elemental Pt for comparison, to probe the bonding picture that captures the essence of their electronic structures. Our analysis shows that the 5d‐electron configuration of Pt in these compounds is close to (5d)^10^, and the electrons released from the Li atoms in the Li/Pt binary compounds are delocalized among the Pt^0^ atoms and Li^+^ ions through the interactions of the Pt 5d orbitals of each Pt with the Pt 6s/6p of neighboring Pt atoms and the Li 2s/2p orbitals of neighboring Li atoms. The electron counting schemes best representing the electronic structures of Pt metal, LiPt~2~, LiPt and Li~2~Pt are Pt^0^ (d^10^), Li^+^[Pt^0^ (d^10^)]~2~(e^−^), Li^+^Pt^0^ (d^10^), and (Li^+^)~2~Pt^0^ (d^10^), respectively, and hence the Pt atoms of the Li/Pt binary compounds are predicted to exist as partially negative anions. © 2008 Wiley Periodicals, Inc. J Comput Chem 2008

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