倾斜角度对分子器件非弹性电子隧穿谱的影响  

Influence of the Tilting Angle on Inelastic Electron Tunneling Spectroscopy of Molecular Device

作　　者：邹斌[1] 张羽溪[1] 刘宇[1] 

机构地区：[1]中央民族大学理学院,北京100081

出　　处：《中央民族大学学报（自然科学版）》2011年第4期33-36,共4页Journal of Minzu University of China(Natural Sciences Edition)

基　　金：中央高校基本科研业务费专项(No.0910KYZY47);教育部"985工程"(No.98503-008006;98503-008017)资助项目

摘　　要：本文利用第一性原理计算出十六烷硫醇氟化分子非弹性电子隧穿谱的实验测量结果.理论计算结果表明,当该类型分子与电极表面成55°时,C—H伸缩振动模式对隧穿谱贡献处于整个谱峰的主要地位,而且该振动模式主要来源于与S原子相邻的亚甲基基团的伸缩振动模式.本文的计算结果与实验测量相吻合.The experimental inelastic electron tunneling spectra of a serial of hexadecanethiol molecular junctions have finally been reproduced by first principles simulations. It is found that the peak of the C-H stretching vibration becomes dominant when the molecule is titled 55 degree relative to the electrode surface. Thees C-H stretching mode is assigned to the CH2 vibration which is next to the S atom. The computational results are in good agreement with the experimental measurements.

关 键 词：非弹性电子隧穿谱 分子器件 倾斜角度 

分 类 号：O561.3[理学—原子与分子物理]