| Understanding formation mechanism of ZnO diatomic chain and multi-shell structure using physical mechanics: Molecular dynamics and first-principle simulations | |
Wang BB(王斌斌) ; Wang FC(王奉超); Zhao YP(赵亚溥); Zhao, YP
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| Source Publication | SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY
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| 2012-06-01 | |
| Volume | 55Issue:6Pages:1138-1146 |
| ISSN | 1674-7348 |
| Abstract | In this paper, the possibility of the monatomic chain (MC) formation for ZnO material was studied by molecular dynamics (MD) simulation. The process of MC formation and the effects of temperature, strain rate and size were studied extensively. The tensile process can be divided to be five stages and the ZnO diatomic chain (DC) can be found. The MD results show that most atoms in MC came from the original surface of ZnO nanowires (NWs). Temperature and strain rate are two important factors affecting the process, and both high temperature and low strain rate in a certain range would be beneficial to the formation of DC. Moreover, the effects of strain rate and temperature could attribute to the Arrhenius model and the energy release mechanism. Furthermore, multi-shell structure was found for the samples under tensile strain and the layer-layer distance was about 3 . Our studies based on density functional theory showed that the most stable structure of ZnO DC was confirmed to be linear, and the I-V curve was also got using ATK. |
| Keyword | Diatomic Chain Multi-shell Structure Zno Size Effect Temperature And Strain Rate Effects Monoatomic Nanowires Gold Nanowires Break Conductance Junctions Atoms Ag |
| Subject Area | 物理力学 |
| DOI | 10.1007/s11433-012-4760-3 |
| URL | 查看原文 |
| Indexed By | SCI ; EI |
| Language | 英语 |
| WOS ID | WOS:000304351900031 |
| Department | LNM纳/微系统力学与物理力学 |
| Classification | 二类/Q3 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/46727 |
| Collection | 非线性力学国家重点实验室 |
| Corresponding Author | Zhao, YP |
| Recommended Citation GB/T 7714 | Wang BB,Wang FC,Zhao YP,et al. Understanding formation mechanism of ZnO diatomic chain and multi-shell structure using physical mechanics: Molecular dynamics and first-principle simulations[J]. SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY,2012,55,6,:1138-1146. |
| APA | Wang BB,Wang FC,Zhao YP,&Zhao, YP.(2012).Understanding formation mechanism of ZnO diatomic chain and multi-shell structure using physical mechanics: Molecular dynamics and first-principle simulations.SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY,55(6),1138-1146. |
| MLA | Wang BB,et al."Understanding formation mechanism of ZnO diatomic chain and multi-shell structure using physical mechanics: Molecular dynamics and first-principle simulations".SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY 55.6(2012):1138-1146. |
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| SCI-J2012-205.pdf（1220KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Download | |
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