摘要
The electron transport of linear atomic chain trodes was investigated by using the density Green＇s function method. We have calculated of MgB2 sandwiched between Au（100） elecfunctional theory with the non-equilibrium the corresponding cohesion energy and conductance of junctions in different distance. It is found that, at the equilibrium position, the Au-B bond-length is 1.90 A, the B-Mg bond-length is 2.22 A, and the equilibrium conductance is 0.51G0 （Go=2e^2/h）. The transport channel is almost formed by the π antibonding orbitals, which was made up of the Px and Py orbital electrons of B and Mg atoms. In the voltage range of -1.5 to 1.5 V, the junctions show the metallic behaviors. When the voltage is larger than 1.5 V, the current decreases gradually and then negative differential resistance appears almost symmetrically on both positive and negative bias.
基金
V. ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China （No.11174214 and No.11204192）, the Research Project of Education Department in Sichuan Province （No.13ZB0207）, and Scientific Research Project of Yibin University （No.2013YY05）.
