电场作用下分子导线的理论研究  

Theoretical Investigations on Molecular Conducting Wire under Electric Field

作　　者：李延伟[1] 章岩[2] 尹鸽平[1] 赵健伟[1] 

机构地区：[1]哈尔滨工业大学应用化学系,哈尔滨150001 [2]南京大学化学化工学院,南京210093

出　　处：《高等学校化学学报》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

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.

关 键 词：分子导线 聚乙炔 分子电子器件 电场 

分 类 号：O641[理学—物理化学]