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231223s2008 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21020
|2 doi
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|a pubmed24n0599.xml
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|a DE-627
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|a eng
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|a Lee, Changhoon
|e verfasserin
|4 aut
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|a Analysis of electronic structures and chemical bonding of metal-rich compounds. I. Density functional study of Pt metal, LiPt2, LiPt, and Li2Pt
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|c 2008
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Completed 04.09.2008
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|a Date Revised 04.08.2008
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a (c) 2008 Wiley Periodicals, Inc.
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|a 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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|a Journal Article
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1 |
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|a Whangbo, Myung-Hwan
|e verfasserin
|4 aut
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| 700 |
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|a Köhler, Jürgen
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 29(2008), 13 vom: 01. Okt., Seite 2154-60
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:29
|g year:2008
|g number:13
|g day:01
|g month:10
|g pages:2154-60
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|u http://dx.doi.org/10.1002/jcc.21020
|3 Volltext
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