硅基和TiC基纳米体系结构和性能预测

项目名称： 硅基和TiC基纳米体系结构和性能预测

项目编号： No.11304076

项目类型： 青年科学基金项目

立项/批准年度： 2014

项目学科： 数理科学和化学

项目作者： 王静

作者单位： 河北师范大学

项目金额： 25万元

中文摘要： 近年来，对二维原子晶体的研究迅速从石墨烯向其它材料扩展，许多新奇的结构被提议，研究结果展示出它们在单电子器件、超导、储氢等领域潜在的应用。本项目采用第一性原理计算和非平衡格林函数方法，研究二维硅烯、硅纳米管和TiC基纳米材料的稳定性、电子结构、输运特性以及储氢、催化性能，力图寻找新型功能材料。项目主要完成以下内容：1)研究金属原子修饰二维硅烯、硅纳米管结构特性、储氢和催化特性，探索金属元素诱导的硅sp2 杂化的物理机制，探讨它们在储氢性能上可资利用的价值；2)探寻TiC纳米团簇结构演化规律，在电子结构的层次上挖掘TiC纳米团簇趋于稳定的物理机理；设计构建可能存在的各种手性、各种结构单元的TiC纳米管/带，分析边界效应、端口效应对其结构的影响；探索可能的自旋极化输运材料。

中文关键词： 硅烯；过渡金属-碳二维结构；密度泛函理论；储氢；

英文摘要： Recently, the research enthusiasm on two-dimentional(2D) materials has largely extended beyond graphene and promoted the rise of numerous 2D monolayer sheets. Their exotic physical properties have shown great potential in the fields of nano-electronic device, superconducting, hydrogen storage. By using the first-principles calculations and the non-Equilibrium Green's Function (NEGF) method, the present project makes an analysis on the stability, electronic and transport properties of silicene, silicon nanotube, and TiC low-dimensional structures, as well as the hydrogen storage capacity and the catalytic properties.The main contents are as follows: Firstly, it will discuss the stability, electroni structre, hydrogen storage capacity and the catalytic properties of metal decorated silicene and silicon nanotube, and explore the physical mechnism of the sp2 hybridization induced by the metal atoms, and propose some possibilities of practical hydrogen storage applications. Secondly, the stabilty and electronic property of TiC clusters will be studied. We will construct a new series of TiC nanotube/nanoribbon, and investigate the stability, electronic and transport properties, and boundary effect.

英文关键词： Silicene；Transition metal-Carbon two-dimensional structure；Density functional theory；Hydrogen storage；