新型柔性纳米分子导线设计的理论研究

项目名称： 新型柔性纳米分子导线设计的理论研究

项目编号： No.21203037

项目类型： 青年科学基金项目

立项/批准年度： 2013

项目学科： 物理化学

项目作者： 邓明森

作者单位： 贵州师范学院

项目金额： 22万元

中文摘要： 由于优秀的纳米分子导线的缺乏，分子器件的逻辑电路组装的困难已成为制约纳米电子学发展的瓶颈问题。针对纳米分子导线的导电能力对尺度的依赖，和其导电过程受到环境外力的影响这两个关键科学问题，本项目将发展和应用量子化学密度泛函理论、分子动力学、格林函数与非平衡态格林函数方法以及电子输运理论，围绕富勒烯-芳香烃-过渡金属所组成的低聚物分子导线的导电能力展开具体的多尺度模拟。在研究中将逐步理清分子导线的导电机制以及它所带来的一些量子效应，比如库伦阻塞、量子退相干等。将探索不同的分子导线对应力的响应特征，寻找导电能力对空间结构具备一定鲁棒性的并且能将能量传递得更远的柔性分子导线。通过理论研究建立纳米分子导线的设计原则，对未来的纳米分子电路的制造与应用具有实际意义。

中文关键词： 分子电子学；纳米复合结构材料；界面电子转移；非弹性隧穿谱；软X射线

英文摘要： Due to the lack of good nano molecular wires, the difficulty to assemble molecular devices has become the bottleneck problem in the development of nano-electronics field. Aiming at the key issues in the designing of nano molecular wires, the proposed project will apply multi-scale theoretical methods to investigate the dependences of the electric conducting ability of nano molecular wires based on oligomers of arene-transition metal sandwich complexes on their size and interactions to environments and external forces. Quantum chemistry method density functional theory, molecular mechanics, Green's Function theory, and electron transport theory, will be integrated in this study. Simulation work will describe electron transport processes at the atomic level, and reveal the effect of some quantum phenomena such as Coulomb Blockade, quantum decoherence. Meanwhile, we will study the electronic structures and electric conducting behavior of nano molecular wire under external forces (straining or compressing). These information will help us find good nano molecular wires with flexible conformations and low conductance decay rates. This project will serve as a good start point for the theoretical design of nano molecular circuits, and contributes to the fabrication and application of nano electronic devices.

英文关键词： molecular electronics；nanocomposites materials；interfacial electron transfer；inelastic electron tunneling spectroscopy；soft x-ray