Graphene: A partially ordered non-periodic solid | |
Wei, Dongshan1; Wang, Feng2 | |
刊名 | JOURNAL OF CHEMICAL PHYSICS
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2014-10-14 | |
卷号 | 141期号:14页码:8 |
ISSN号 | 0021-9606 |
DOI | 10.1063/1.4897255 |
通讯作者 | Wei, DS (reprint author), Chinese Acad Sci, Chongqing Inst Green & Intelligent Technol, Key Lab Multiscale Mfg Technol, Chongqing 400714, Peoples R China. |
英文摘要 | Molecular dynamics simulations were performed to study the structural features of graphene over a wide range of temperatures from 50 to 4000 K using the PPBE-G potential [D. Wei, Y. Song, and F. Wang, J. Chem. Phys. 134, 184704 (2011)]. This potential was developed by force matching the Perdew-Burke-Ernzerhof (PBE) exchange correlation functional and has been validated previously to provide accurate potential energy surface for graphene at temperatures as high as 3000 K. Simulations with the PPBE-G potential are the best available approximation to a direct Car-Parrinello Molecular Dynamics study of graphene. One advantage of the PBE-G potential is to allow large simulation boxes to be modeled efficiently so that properties showing strong finite size effects can be studied. Our simulation box contains more than 600 000 C atoms and is one of the largest graphene boxes ever modeled. With the PPBE-G potential, the thermal-expansion coefficient is negative up to 4000 K. With a large box and an accurate potential, the critical exponent for the scaling properties associated with the normal-normal and height-height correlation functions was confirmed to be 0.85. This exponent remains constant up to 4000 K suggesting graphene to be in the deeply cooled regime even close to the experimental melting temperature. The reduced peak heights in the radial distribution function of graphene show an inverse power law dependence to distance, which indicates that a macroscopic graphene sheet will lose long-range crystalline order as predicted by the Mermin-Wagner instability. Although graphene loses long-range translational order, it retains long range orientational order as indicated by its orientational correlation function; graphene is thus partially ordered but not periodic. (C) 2014 Author(s). |
资助项目 | key scientific and technological projects of Chongqing, China[cstc2012ggC50002] ; NSF CAREER[CHE0748628] ; Arkansas Biosciences Institute |
WOS研究方向 | Physics |
语种 | 英语 |
出版者 | AMER INST PHYSICS |
WOS记录号 | WOS:000343988500027 |
内容类型 | 期刊论文 |
源URL | [http://119.78.100.138/handle/2HOD01W0/794] ![]() |
专题 | 太赫兹技术研究中心 |
通讯作者 | Wei, Dongshan |
作者单位 | 1.Chinese Acad Sci, Chongqing Inst Green & Intelligent Technol, Key Lab Multiscale Mfg Technol, Chongqing 400714, Peoples R China 2.Univ Arkansas, Dept Chem & Biochem, Fayetteville, AR 72701 USA |
推荐引用方式 GB/T 7714 | Wei, Dongshan,Wang, Feng. Graphene: A partially ordered non-periodic solid[J]. JOURNAL OF CHEMICAL PHYSICS,2014,141(14):8. |
APA | Wei, Dongshan,&Wang, Feng.(2014).Graphene: A partially ordered non-periodic solid.JOURNAL OF CHEMICAL PHYSICS,141(14),8. |
MLA | Wei, Dongshan,et al."Graphene: A partially ordered non-periodic solid".JOURNAL OF CHEMICAL PHYSICS 141.14(2014):8. |
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