The stability of graphene-based Mobius strip with vacancy and at high-temperature | |
Yang, Kaishuai1,2; Zhang, Chuanguo1,2; Zheng, Xiaohong1,2; Wang, Xianlong1,2; Zeng, Zhi1,2 | |
刊名 | INTERNATIONAL JOURNAL OF MODERN PHYSICS B |
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 |
DOI | 10.1142/S0217979218503502 |
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. |
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关键词 | CARBON NANOTUBES ; NANORIBBONS ; DEFECTS ; TWIST |
WOS研究方向 | Physics |
语种 | 英语 |
出版者 | WORLD SCIENTIFIC PUBL CO PTE LTD |
WOS记录号 | WOS:000454640300010 |
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 ; 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 ; 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 ; 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 ; 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 ; 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 ; 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 ; 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 ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project ; Science Challenge Project |
内容类型 | 期刊论文 |
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. |
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