碳二维原子晶体“环十二烯”的理论研究及其子结构的实验制备

项目名称： 碳二维原子晶体“环十二烯”的理论研究及其子结构的实验制备

项目编号： No.11464028

项目类型： 地区科学基金项目

立项/批准年度： 2015

项目学科： 数理科学和化学

项目作者： 蔡影祥

作者单位： 南昌大学

项目金额： 55万元

中文摘要： 二维原子晶体是指具有单原子层或几个原子层厚度的晶体，实验上已经通过多种方法成功制备了碳二维原子晶体石墨烯，但石墨烯的零带隙限制了它在半导体器件方面的应用。本项目提出一种新型类石墨烯sp2杂化碳二维原子晶体-环十二烯，预研过程中发现与石墨烯不同的是环十二烯带隙打开了0.48 eV。拟进一步利用密度泛函理论（DFT）研究环十二烯及其衍生结构的物性；通过形变势理论计算载流子迁移率；利用DFT研究环十二烯的各种缺陷、掺杂和过渡族金属原子吸附；并开展环十二烯与气体小分子和碱金属Li的相互作用研究，发掘环十二烯的潜在应用价值；理论上解释预研中发现的压应变条件下能带反转的物理机制；确定通过过渡族金属原子吸附实现量子反常霍尔效应及通过双层环十二烯控制Van Hove奇点位置的可行性；利用扫描隧道显微镜（STM）单分子操纵与剪裁技术组装环十二烯的子结构。

中文关键词： 碳二维原子晶体；密度泛函理论；分子动力学；扫描隧道显微镜

英文摘要： Crystals with single or few atomic layers are defined as two-dimensional atomic crystals. Graphene, a carbon two-dimensional atomic crystal, has been successful prepared by many experimental methods. However, its applications in the field of semiconductor devices are limited due to zero energy band-gap. In this project, a new graphene-like sp2 hybrid carbon two-dimensional atomic crystal, cyclododecene, is proposed. Its band-gap has been found to be opened by 44.6 meV in prestudy, which differs from graphene. The physical properties of cyclododecene and its derived structures will be further studied by density functional theory (DFT). Its carrier mobility will be calculated using deformed potential theory. Defects and doping will be investigated by DFT. The interactions between small gas molecules, lithium and cyclododecene will be evaluated in order to discover its potential value in applications. The mechanism of band inversion at compressive strain will be theoretically elucidated. The feasibility of inducing quantum anomalous Hall effect by transitional metal adsorption and controlling Van Hove singularities position in energy band of bilayer cyclododecene will be investigated. The substructure of cyclododecene will be assembled by single-molecule manipulation and tailoring techniques using scanning tunneling microscope (STM).

英文关键词： Carbon two-dimensional atomic crystals;Density functional theory;Molecular dynamics;Scanning tunneling microscope