Analysis of electronic structures and chemical bonding of metal-rich compounds. I. Density functional study of Pt metal, LiPt2, LiPt, and Li2Pt
(c) 2008 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 29(2008), 13 vom: 01. Okt., Seite 2154-60 |
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| Weitere Verfasser: | , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2008
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |
| Zusammenfassung: | (c) 2008 Wiley Periodicals, Inc. 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))](e(-)), and (Li(+))(2)[Pt(0) (d(10))](2e(-)), respectively, and hence the Pt atoms of the Li/Pt binary compounds are predicted to exist as partially negative anions |
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| Beschreibung: | Date Completed 04.09.2008 Date Revised 04.08.2008 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.21020 |