Computational studies of the interactions between emeraldine and palladium atom

被引：5
|
作者：
Bialek, B [1 ]
机构：
[1] Jan Dlugosz Univ, Inst Phys, PL-42200 Czestochowa, Poland
来源：
SURFACE SCIENCE | 2006年 / 600卷 / 08期
关键词：
polyaniline; palladium; ab initio quantum chemical methods and calculations; Hartree-Fock (HF) calculations;
D O I：
10.1016/j.susc.2005.12.059
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The structural end electronic properties of emeraldine base (EB) dimers interacting with a single Pd atom is investigated within Hartree-Fock with 6-31g(d,p) basis set for non-metal atoms, and 3-21g for Pd. It was found that Pd-0 might create a stable complex with EB fragments. The influence of the Pd presence on the electronic structure of EB dimers is examined through an analysis of the total density of states and the crystal orbital overlap population (COOP). (c) 2006 Elsevier B.V. All rights reserved.
引用
收藏
页码：1679 / 1683
页数：5
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