BAND-STRUCTURE CALCULATIONS ON ONE-DIMENSIONAL STACKS OF EXTENDED PHTHALOCYANINE-BASED MACROCYCLES

被引：9
|
作者：
ORTI, E
CRESPO, R
PIQUERAS, MC
BREDAS, JL
机构：
[1] UNIV MONS,SERV CHIM MAT NOUVEAUX,AVE MAISTRIAU 21,B-7000 MONS,BELGIUM
[2] UNIV MONS,DEPT MAT & PROCEDES,B-7000 MONS,BELGIUM
来源：
SYNTHETIC METALS | 1991年 / 42卷 / 03期
关键词：
D O I：
10.1016/0379-6779(91)91444-F
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The electronic structures of one-dimensional stacks of extended phthalocyanine-type macrocycles are investigated using the valence effective Hamiltonian (VEH) nonempirical method. Our attention is focused on linearly and angularly annelated phthalocyanine macrocycles for which two different stacking structures "eclipsed but slipped" and "face-to-face but staggered" are discussed. On the basis of the VEH results, better conductivity properties are predicted for materials derived from linearly annelated than from angularly annelated systems.
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页码：2647 / 2652
页数：6
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