T型石墨烯及其衍生物的结构与电子特性

发布时间：2018-01-30 04:52

本文关键词： T型石墨烯 T型石墨烯衍生物-n 电子结构第一原理计算　出处：《物理学报》2017年16期 　论文类型：期刊论文

【摘要】：采用基于密度泛函理论的第一原理方法研究了T型石墨烯及其衍生物-n(n=1—5)的结构稳定性和电子结构性质.T型石墨烯是一种拥有四角形环的二维碳材料同素异构体,通过改变连接四角形环的碳链上的碳原子个数n,可以得到一系列的sp-sp~2杂化结构,称其为T型石墨烯衍生物-n.计算结果表明:这些材料的结构稳定性、化学键类型和电子结构性质都依存于n的奇偶性.其中T型石墨烯(n=0)的结构最稳定,并形成一个由8个碳原子构成的大环.声子谱计算的结果表明,n为偶数时的体系具有动力学稳定性,而n为奇数时的体系则是不稳定的.n为偶数时体系四角形环之间的碳链上的化学键呈单、三键交叉排列,体系显示为金属性特征,且随着n的增大,体系的金属性加强.n为奇数时体系四角形环之间的碳链上的化学键则为双键连续排列,体系呈金属性且具有磁性(n=1除外).研究表明该系列材料作为一种新的二维碳材料同素异构体,具有独特的结构和丰富的电子结构特性,很可能在纳米器件中得到广泛应用.
[Abstract]:The first principle method based on density functional theory (DFT) was used to study the T type graphene and its derivative -nnnnnnnnnnnn (1-5). T-type graphene is a two-dimensional carbon material isomer with a tetragonal ring. A series of sp-sp~2 hybrid structures can be obtained by changing the number of carbon atoms on the carbon chain connected to the tetragonal ring. It is called T-type graphene derivative -n.The calculation results show that the structure stability of these materials. The type of chemical bond and the properties of electronic structure are all dependent on the parity of n. The structure of T type graphene is the most stable, and a large ring is formed, which consists of eight carbon atoms. The results of phonon spectra calculation show that. When n is even, the system with even number has dynamic stability, while the system with odd number n is unstable. When n is even, the chemical bond on the carbon chain between the quadrangular rings of the system is single and triple bond cross arrangement. The system is characterized by gold properties, and with the increase of n, the chemical bonds on the carbon chains between the quadrangular rings of the system are arranged continuously with double bonds when the gold properties of the system increase. N is odd. The results show that this series of materials, as a new two-dimensional carbon isomer, have unique structure and rich electronic structure. It is likely to be widely used in nanodevices.
【作者单位】：集美大学理学院;厦门大学物理系半导体光电材料及其高效转换器件协同创新中心;
【基金】：国家重点研发计划(批准号:2016YFA0202601) 国家自然科学基金青年科学基金(批准号:11605073) 福建省教育厅科技项目(批准号:JAT160690)资助的课题~~
【分类号】：O469;O613.71
【正文快照】： 1引言随着富勒烯、碳纳米管和石墨烯的成功合成[1-3],研究者们逐步认识到除了熟知的金刚石、石墨这两种天然的碳材料外,碳材料还拥有许多新型的同素异构体.在这些碳的同素异构体中,碳的三种杂化态(sp3,sp2和sp)所占的比率不同,导致了材料的构型和物理、化学性质的不同.碳科学

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