The influence about Mg atom inserting on electronic structure and electronic conductivity of C72 fullerene

摘要：

The first principle based on the density functional theory (DFT) and nonequilibrium Greens function method is adopted to analyze the electronic structure and electronic transmission properties of C72 and Mg@C72 fullerene molecular bridges between Au(l,l,l) electrodes. The electronic structure and the electronic transmission probability are calculated out The factors affecting the electronic structure and electronic transmission characteristic are analyzed then. I-V curves and conductance curves are all calculated out. The results show metal Mg atom inserting does not improve the transmission performance of C72 molecule, but reduces the transmission performance.

关键词： Mg@C72 molecule electric structure electronic transmission I-V curves

作者: Huo Xinxia Wang Liguang

作者单位: School of Science, Jiangnan University,Wuxi, 214122, P.R.China School of Science, Jiangnan University, Wuxi, 214122, P.R.China

会议类型: 国际会议

会议名称: Third International Conference on Information and Computing(第三届信息与计算科学国际会议 ICIC 2010)

会议地点: 无锡

会议语种:英文

页码: 66-69

在线出版日期: 2010-06-04（万方平台首次上网日期，不代表论文的发表时间）