摘要
在杂化密度泛函理论和格林函数的基础上,系统地研究了bis-(4-mercaptophenyl)-ether(BPE)分子结的两个苯环之间的夹角对导电特性的影响,并对比了接触界面与BPE外形对导电性能影响的大小。发现除了界面在分子结导电过程中扮演者关键性的作用之外,BPE分子的两个苯环之间的夹角在导电过程中也起着重要的作用。这在未来的分子器件的设计中是非常有意义的。
Based on the hybrid density functional theory and Green＇s function theory, we systematically studied the electronic transport properties of bis - （4 - mercaptophenyl） - ether （BPE） molecular junction, and discussed the role of angle between two phenyls. The difference of the influence on the conductance from contact and BPE conformation was also presented. Besides the contact between the molecules and electrodes, we found that the conformation of the molecular inside the electrodes played a significant role in the electronic transport of molecular junction. Perhaps it is very useful in the future design of molecular devices.
出处
《黔南民族师范学院学报》
2008年第3期1-5,共5页
Journal of Qiannan Normal University for Nationalities
基金
贵州省高校发展专项基金(黔教科2006327
2007063)
贵州省高层次人才科研特助经费(批准号:TZJF-2006328)
关键词
BPE分子结
电导
分子外形
BPE molecular junction
conductance
conformation of molecule
