TY - JOUR
T1 - The electronic structure of NbSe3
AU - Hoffmann, Roald
AU - Shaik, Sason
AU - Scott, J. C.
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.
UR - http://www.scopus.com/inward/record.url?scp=0000118222&partnerID=8YFLogxK
U2 - 10.1016/0022-4596(80)90230-3
DO - 10.1016/0022-4596(80)90230-3
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AN - SCOPUS:0000118222
SN - 0022-4596
VL - 34
SP - 263
EP - 269
JO - Journal of Solid State Chemistry
JF - Journal of Solid State Chemistry
IS - 2
ER -