THEORETICAL-STUDY OF THE ELECTRONIC-PROPERTIES OF NB6I9S AND NB6(H)I9S

被引：4

作者：

MEYER, HJ ^{[1
]}

CORBETT, JD ^{[1
]}

机构：

[1] IOWA STATE UNIV SCI & TECHNOL,DEPT CHEM,AMES,IA 50011

来源：

INORGANIC CHEMISTRY | 1992年 / 31卷 / 21期

关键词：

D O I：

10.1021/ic00047a013

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The structures of the recently synthesized new chain compounds Nb6I9S and Nb6(H)I9S show interesting distortions from what might be viewed as their ideal arrangements. These have been studied in more detail by extended Huckel calculations on the quasi-one-dimensional chain structures. The electronic structures for the observed crystal structures are compared with that of a hypothetical undistorted structure that also contains two Nb6I9S clusters per repeating unit in the infinite chain. Considering 20 electrons/ideal cluster, a local half-filled block is formed by four bands that become 4-fold degenerate at the zone edge. In the distorted structures degeneracies break off to yield a two (empty) over two (filled) band splitting in Nb6(H)I9S (20 electrons per cluster) and a three (empty) over one (filled) band splitting in Nb6I9S (19 electrons per cluster). Thus electronic effects are responsible for the observed distortions.

引用

页码：4276 / 4280

页数：5

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