【作者】 赵健伟； 李延伟； 尹星； 王东旭； 刘洪梅；

【Author】 Jianwei Zhao*, Yanwei Li,Xing Yin,Dongxu Wang,Hongmei Liu, Department of Chemistry, Nanjing University, 210093, Nanjing

【机构】 南京大学化学化工学院；

【Abstract】 Since the first proposal by Ratner and Aviram that an organic molecule could function as molecular diode, the idea of using the organic molecules as functional unit in electronic devices has received great attention. Tremendous experimental and theoretical efforts have been focused on the molecular wires, diodes, switches, and storage devices at real molecular level. Among those molecular devices, molecular wire connects the active components to each other in the circuit, allowing electron transfer through it. Therefore, theoretical study on the electronic transportation and molecular properties getting response to the bias applied is of fundamental importance. Based on an “in-situ” theoretical modeling proposed by us, we studied intensively the geometric and electronic characters of a series of molecular wires under the interaction of the external electric field by using ab intio Hartree-Fock method and density functional theory. In order to directly evaluate the electronic transportation of the molecular wire, we also employed the non-equilibrium Green functional formulism. Tracking every atom in the nano-engineering is highly desired. We developed a program for ultra-large molecular dynamics with performance of 2 millions of atoms ×10 thousands of steps/1 CPU×1month. Based on this program, we studied the process of nano-fabrication and nano-breaking.更多还原