Electronic and Structural Properties of the Novel Chain Compound Ta 4 Te 4 Si

Jing Li, Roald Hoffmann, Michael E. Badding, Francis J. Di Salvo

Research output: Contribution to journalArticle

41 Citations (Scopus)

Abstract

Some interesting aspects of the newly synthesized chain structure Ta 4 Te 4 Si are discussed in this paper. A fragment analysis shows that both metal-metal bonding and Ta–Si bonding are strong and are responsible for the stabilization of the chain. Band structure calculations suggest that the compound is a metallic conductor. The states that contribute to the conduction bands are derived mostly from the Ta 5d orbitals. The relative stabilities of different structural choices are compared, and possible geometrical distortions are examined. It should be possible to replace the interstitial Si by transition metals, especially Fe or Co. Finally, we examine the possibility of oxidation and reduction of the chain.

Original languageEnglish (US)
Pages (from-to)3943-3952
Number of pages10
JournalInorganic Chemistry
Volume29
Issue number20
DOIs
StatePublished - Jan 1 1990
Externally publishedYes

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Electronic properties
Structural properties
Metals
Conduction bands
electronics
metal-metal bonding
Band structure
Transition metals
Stabilization
Oxidation
conduction bands
interstitials
conductors
stabilization
transition metals
fragments
orbitals
oxidation

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

Cite this

Li, Jing ; Hoffmann, Roald ; Badding, Michael E. ; Di Salvo, Francis J. / Electronic and Structural Properties of the Novel Chain Compound Ta 4 Te 4 Si In: Inorganic Chemistry. 1990 ; Vol. 29, No. 20. pp. 3943-3952.
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Electronic and Structural Properties of the Novel Chain Compound Ta 4 Te 4 Si . / Li, Jing; Hoffmann, Roald; Badding, Michael E.; Di Salvo, Francis J.

In: Inorganic Chemistry, Vol. 29, No. 20, 01.01.1990, p. 3943-3952.

Research output: Contribution to journalArticle

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