Theoretical Investigations on Molecular Conducting Wire under Electric Field

Chem. J. Chinese Universities ›› 2006, Vol. 27 ›› Issue (2): 292.

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Theoretical Investigations on Molecular Conducting Wire under Electric Field

LI Yan-Wei¹, ZHANG Yan², YIN Ge-Ping¹, ZHAO Jian-Wei¹,²

1. Department of Applied Chemistry, Harbin Institute of Technology, Harbin 150001, China;
2. College of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China

Received:2005-03-14 Online:2006-02-10 Published:2006-02-10
Contact: ZHAO Jian-Wei,E-mial: zhaojw@nju.edu.cn

Abstract

Abstract:

AbstractPolyacetylene, as a model molecular conducting wire, was studied theoretically at HF/6.31G, HF/6.31G*, HF/6.31G**, HF/6.31+G, HF/6.31++G, HF/6.31+G*, HF/6.31+G**, HF/D95+*, B3LYP/6.31G*, B3LYP/6.31+G* levels, respectively. The influences of the external electric field intensity on the molecular conducting wire were discussed in terms of molecular geometry, SCF energy and molecular orbital energy. A quantitative relationship between the above factors and electric field intensities was revealed.

Key words: Molecular conducting wire; Polyacetylene; Molecular-electronic device; Electric field

CLC Number:

O641

TrendMD:

LI Yan-Wei, ZHANG Yan, YIN Ge-Ping, ZHAO Jian-Wei. Theoretical Investigations on Molecular Conducting Wire under Electric Field[J]. Chem. J. Chinese Universities, 2006, 27(2): 292.

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Theoretical Investigations on Molecular Conducting Wire under Electric Field

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