氢键结合水纳米结构的电子输运性质

项目名称： 氢键结合水纳米结构的电子输运性质

项目编号： No.11274380

项目类型： 面上项目

立项/批准年度： 2013

项目学科： 数理科学和化学

项目作者： 季威

作者单位： 中国人民大学

项目金额： 78万元

中文摘要： 材料中的相互作用包括离子键、共价键、金属键、以及较弱的氢键和更弱的范德华键等。虽然前期研究工作对由前三种典型原子间相互作用构筑的材料特性及其在未来电子学中的应用都进行了较为全面的研究，但是人们对较弱相互作用（如氢键和范德华力）构筑体系的电子学性质还知之甚少。 本项目拟初步尝试回答"氢键的导电性"问题。选取H2O作为研究对象，采用第一性原理计算、分子动力学模拟、非平衡格林函数等方法研究以下内容：(1)几种金属和绝缘体表面上二维冰结构的电子能带结构和色散关系、总结出基底元素种类、晶格常数、极性等对二维冰结构电子态色散关系的影响；（2）在绝缘体表面构筑一类双探针模型，研究绝缘体表面二维单层冰的电子输运特性；（3）研究纳米电极间水分子在外场下的动力学行为，探索其可能形成的（准）一维纳米结构，并研究这些结构的电子输运特性。通过这些具体研究，探索氢键构筑体系在未来电子学材料中可能的应用。

中文关键词： 氢键；电子输运；二维材料；层间耦合；

英文摘要： Ionic-, covalent-, and metallic-bonding, together with weaker hydrogen- and vdw-bonding are the fundamental inter-atomic interactions of known materials. Earlier studies have been focused on potential electronic applications of the nanostructures that constructed by the three stronger interactions, like molecular electronics, spintronics and others. Although tremendous progress has been achieved, it is still lack of understanding that the electron conducting properties of hydrogen-bonding-constructed nanostructures. It is the purpose of this project attempting to answer the problem of ``the conductivity of hydrogen bonds". H2O, the most representative hydrogen bonding system, was selected to be investigated by first-principles density functional theory calculation combined with molecular dynamics simulation and non-equilibrium Green's function method. In particular, the band-structure and its dispersion relations of electrons in 1D water and 2D monolayer ice on metal and insulator surfaces will be calculated. We will be building a two-probe model to inspect electron transport properties of monolayer ice on insulator surfaces. Dynamics of a few water molecules in between two nano-electrodes will be simulated using molecular dynamics under an electric filed to check whether an ordered 1D nanostructure forms. The

英文关键词： hydrogen bonding；electron transport；two-dimensional materials；interlayer coupling；