Chemical structure and vibrational properties of metal conjugated polymer interfaces: A theoretical study

被引：10

作者：

Lazzaroni, R ^{[1
]}

Parente, V ^{[1
]}

Fredriksson, C ^{[1
]}

Bredas, JL ^{[1
]}

机构：

[1] ECOLE POLYTECH,DEPT GENIE CHIM,MONTREAL,PQ H3C 3A7,CANADA

来源：

SYNTHETIC METALS | 1996年 / 76卷 / 1-3期

关键词：

structure; vibrational properties; interfaces; theoretical study;

D O I：

10.1016/0379-6779(95)03458-V

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The chemical structure and vibrational properties of the interface between aluminum and polyacetylene are studied theoretically with a quantum-chemical approach. A density-functional-based technique is used to perform calculations on model systems for the interface, consisting of a polyene oligomer interacting with two aluminum atoms. The bonding configuration of the aluminum atoms on the molecule is investigated and the vibrational frequencies of the aluminum/polyene complex are determined. The analysis of the data provides the vibrational signature which is expected for the chemical species generated during the initial stages of the interface formation.

引用

页码：225 / 228

页数：4

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