Understanding formation mechanism of ZnO diatomic chain and multi-shell structure using physical mechanics: Molecular dynamics and first-principle simulations

doi:10.1007/s11433-012-4760-3

IMECH-IR > 非线性力学国家重点实验室

	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
发表期刊	SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY
	2012-06-01
卷号	55 期号:6 页码:1138-1146
ISSN	1674-7348
摘要	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.
关键词	Diatomic Chain Multi-shell Structure Zno Size Effect Temperature And Strain Rate Effects Monoatomic Nanowires Gold Nanowires Break Conductance Junctions Atoms Ag
学科领域	物理力学
DOI	10.1007/s11433-012-4760-3
URL	查看原文
收录类别	SCI ; EI
语种	英语
WOS记录号	WOS:000304351900031
课题组名称	LNM纳/微系统力学与物理力学
论文分区	二类/Q3
引用统计	被引频次：14[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/46727
专题	非线性力学国家重点实验室
通讯作者	Zhao, YP
推荐引用方式 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.

条目包含的文件		下载所有文件
文件名称/大小	文献类型	版本类型	开放类型	使用许可
SCI-J2012-205.pdf（1220KB）	期刊论文	出版稿	开放获取	CC BY-NC-SA	浏览下载