中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
The stability of graphene-based Mobius strip with vacancy and at high-temperature

文献类型:期刊论文

作者Yang, Kaishuai1,2; Zhang, Chuanguo1,2; Zheng, Xiaohong1,2; Wang, Xianlong1,2; Zeng, Zhi1,2
刊名INTERNATIONAL JOURNAL OF MODERN PHYSICS B
出版日期2018-12-20
卷号32期号:31页码:9
关键词Graphene-based Mobius strip mono-vacancy defect melting temperature
ISSN号0217-9792
DOI10.1142/S0217979218503502
通讯作者Wang, Xianlong(xlwang@theory.issp.ac.cn) ; Zeng, Zhi(zzeng@theory.issp.ac.cn)
英文摘要The structural and electronic properties of mono-vacancy (MV) defect in graphene-based Mobius strip (GMS) are studied in the framework of density functional theory (DFT) combined with the molecular dynamics (MD) simulations. Two kinds of MV defects are observed: the 59-type MV (a configuration with one pentagon and one nonagon ring) located at the curved areas of Mobius strip, and the 5566-type MV (a configuration with two pentagon and two hexagon rings) with one sp(3) hybridized carbon appeared in the twisted areas. The 5566-type MV defect is the most stable configuration at 0 K, while the DFT-MD calculations show that it is unstable at room-temperature and will transform into a 59-type MV. Additionally, the melting behavior of GMSs is investigated through empirical potential MD simulations, and we find that their melting temperatures are about 2750 K, which is lower than that of carbon nanotubes and graphene.
WOS关键词CARBON NANOTUBES ; NANORIBBONS ; DEFECTS ; TWIST
资助项目National Natural Science Foundation of China[11674329] ; National Natural Science Foundation of China[11605231] ; National Natural Science Foundation of China[11574318] ; Science Challenge Project[TZ2016001]
WOS研究方向Physics
语种英语
WOS记录号WOS:000454640300010
出版者WORLD SCIENTIFIC PUBL CO PTE LTD
资助机构National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project
源URL[http://ir.hfcas.ac.cn:8080/handle/334002/41267]  
专题合肥物质科学研究院_中科院固体物理研究所
通讯作者Wang, Xianlong; Zeng, Zhi
作者单位1.Chinese Acad Sci, Key Lab Mat Phys, Inst Solid State Phys, Hefei 230031, Anhui, Peoples R China
2.Univ Sci & Technol China, Hefei 230026, Anhui, Peoples R China
推荐引用方式
GB/T 7714
Yang, Kaishuai,Zhang, Chuanguo,Zheng, Xiaohong,et al. The stability of graphene-based Mobius strip with vacancy and at high-temperature[J]. INTERNATIONAL JOURNAL OF MODERN PHYSICS B,2018,32(31):9.
APA Yang, Kaishuai,Zhang, Chuanguo,Zheng, Xiaohong,Wang, Xianlong,&Zeng, Zhi.(2018).The stability of graphene-based Mobius strip with vacancy and at high-temperature.INTERNATIONAL JOURNAL OF MODERN PHYSICS B,32(31),9.
MLA Yang, Kaishuai,et al."The stability of graphene-based Mobius strip with vacancy and at high-temperature".INTERNATIONAL JOURNAL OF MODERN PHYSICS B 32.31(2018):9.

入库方式: OAI收割

来源:合肥物质科学研究院

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