The electronic structure of NbSe3

Roald Hoffmann*, Sason Shaik, J. C. Scott, Myung Hwan Whangbo, Mary J. Foshee

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

59 Scopus citations

Abstract

The electronic structures of monomeric NbSe66−, dimeric Nb2Se99−, and hypothetical and real one-, two-, and three-dimensional structures composed of NbSe3 chains are examined in order to probe the nature of intra- and interchain interactions in this material. The geometrical deformation from perfect trigonal prismatic coordination is crucial, leading to an oxidation state formalism NbIV(Se2−)(Se22−). The dimensionality of the conduction bands of NbSe3 is explored.

Original languageEnglish
Pages (from-to)263-269
Number of pages7
JournalJournal of Solid State Chemistry
Volume34
Issue number2
DOIs
StatePublished - 1980
Externally publishedYes

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