Electronic structures of transition metal-C60 coordination polymers (η6-C60)nMn (M = Sc, Ti, V, or Cr)

被引：7

作者：

Saito, T

Akita, Y

Kabayashi, H

Tanaka, K ^{[1
]}

机构：

[1] Kyoto Univ, Grad Sch Engn, Dept Mol Engn, Sakyo Ku, Kyoto 6068501, Japan

[2] Kurashiki Univ Sci & Arts, Coll Sci & Ind Technol, Dept Chem Technol, Kurashiki, Okayama 7128505, Japan

来源：

SYNTHETIC METALS | 2000年 / 108卷 / 01期

基金：

日本学术振兴会;

关键词：

transition metal; C-60; polymers; electronic structures;

D O I：

10.1016/S0379-6779(99)00181-2

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic structures of a series of transition metal (M)-C-60 dumbbell polymers (eta(6)-C-60)(n)M-n have been examined with the one-dimensional (1D) tight-binding crystal orbital (TBCO) method at the extended Huckel (EH) approximation level. The band structures for M = Sc, Ti, and V are metallic but that for M = Cr is semiconductive with a narrow bandgap, E-G approximate to 8.15 x 10(-3) eV. For all the polymers, there are five specific bands near the Fermi level, four of which show the interaction between the d atomic orbitals (AO) (d(xy) and d(x2-y2); the coordinate axes are given in the text) of M and the pi orbitals on C-60. The structural instability of the 1D polymer for M = Cr is discussed based on the very narrow bandgap. (C) 2000 Elsevier Science S.A. All rights reserved.

引用

页码：67 / 73

页数：7

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