摘要
利用从头计算法分别在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*和B3LYP/6-31+G*水平上计算了5个单体的聚乙炔分子导线,从几何构型、SCF能量和分子轨道能级三个方面讨论了外电场对分子导线的影响,给出了聚乙炔分子导线性质与外电场变化的定量关系.
Polyacetylene, as a model molecular conducting wire, was studied theoretically at HF/6-31 G, 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.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2006年第2期292-296,共5页
Chemical Journal of Chinese Universities
基金
国家自然科学基金(批准号:20435010)
江苏省创新人才基金(批准号:BK2005413)资助
关键词
分子导线
聚乙炔
分子电子器件
电场
Molecular conducting wire
Polyacetylene
Molecular-electronic device
Electric field
作者简介
赵健伟（1972年出生），男，教授，博士生导师，主要从事分子电化学和分子电子学研究．E-mail：zhaojw@nju．edu．cn
