The electronic structure of NbSe3

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

doi:10.1016/0022-4596(80)90230-3

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 journal › Article › peer-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 Nb^IV(Se²⁻)(Se₂²⁻). The dimensionality of the conduction bands of NbSe₃ is explored.

Original language	English
Pages (from-to)	263-269
Number of pages	7
Journal	Journal of Solid State Chemistry
Volume	34
Issue number	2
DOIs	https://doi.org/10.1016/0022-4596(80)90230-3
State	Published - 1980
Externally published	Yes

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title = "The electronic structure of NbSe3",

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.",

author = "Roald Hoffmann and Sason Shaik and Scott, \{J. C.\} and Whangbo, \{Myung Hwan\} and Foshee, \{Mary J.\}",

year = "1980",

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AU - Hoffmann, Roald

AU - Shaik, Sason

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AU - Whangbo, Myung Hwan

AU - Foshee, Mary J.

PY - 1980

Y1 - 1980

N2 - 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.

AB - 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.

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The electronic structure of NbSe₃

Abstract

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