Effect of the atomic configuration of gold electrodes on the electrical conduction of alkanedithiol molecules -: art. no. 045403
Effect of the atomic configuration of gold electrodes on the electrical conduction of alkanedithiol molecules -: art. no. 045403
复制标题
DOI：
10.1103/physrevb.73.045403
复制
发表时间：
2006-01-01
影响因子：
3.7
通讯作者：
Müller, KH
中科院分区：
文献类型：
--
作者：
Müller, KH
采用非平衡格林函数方法，结合密度泛函理论，对夹在两个金电极之间的单分子烷基二硫醇的电导进行了从头算量子力学计算。金电极的原子构型在分子连接的附近是不同的，使用的构型最有可能出现在断结实验中。零电压电导强烈地依赖于电极的详细原子构型。传输系数揭示了非共振隧穿，局域态增强了非共振隧穿。对于某些电极配置，与电导测量符合得很好[B.Q.Xu和N.J.陶渊明，科学.301,1221(2003)]。
The nonequilibrium Green's function approach in combination with density-functional theory was used to perform ab initio quantum-mechanical calculations of the electrical conduction of single alkanedithiol molecules sandwiched between two gold electrodes. The atomic configuration of the gold electrodes was varied in the vicinity where the molecule attaches, using configurations most likely to occur in break-junction experiments. The zero-voltage conductance is shown to depend strongly on the detailed atomic configuration of the electrodes. The transmission coefficients reveal nonresonant tunneling, which is enhanced by localized states. For certain electrode configurations, good agreement with conductance measurements [B. Q. Xu and N. J. Tao, Sci. 301, 1221 (2003)] is obtained.