First-principles investigation of monatomic gold wires under tension

doi:10.1016/j.commatsci.2019.109226

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	First-principles investigation of monatomic gold wires under tension
	He, Lianhua 1; Liu, Fang 2; Li, Ju 3,4; Rignanese, Gian-Marco 5,6; Zhou, Aihui 7,8
	2020
发表期刊	COMPUTATIONAL MATERIALS SCIENCE
ISSN	0927-0256
卷号	171 页码:7
摘要	Ab initio pseudopotential total-energy calculations on infinite monatomic chains of Au are performed within density functional theory. We use the density functional perturbation theory to study the phonon spectra of these gold wires as a function of strain. Our results show that there does not seem to be a range of strain for which the linear chain is stable, contrary to what was stated by Ribeiro and Cohen [Phys. Rev. B 68 (2003) 035423]. For low strain, the zigzag chain is the stable geometry; while for higher strain, the chains with two or more aligned gold atoms are found to be more stable. At the limit between these two regimes, we predict a transition structure (an asymmetric zigzag chain) to be the most stable.
关键词	First-principles calculations Gold nanowires Phonons Kohn anomalies Peierls instability
DOI	10.1016/j.commatsci.2019.109226
收录类别	SCI
语种	英语
资助项目	National Science Foundation of China[11771467] ; National Science Foundation of China[91730302] ; National Science Foundation of China[11671389] ; Skoltech Next Generation Program[2016-7/NGP] ; Fonds de la Recherche Scientifique-FNRS Belgium ; Key Research Program of Frontier Sciences of the Chinese Academy of Sciences[QYZDJ-SSW-SYS010]
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:000492724000020
出版者	ELSEVIER
引用统计
文献类型	期刊论文
条目标识符	http://ir.amss.ac.cn/handle/2S8OKBNM/50691
专题	中国科学院数学与系统科学研究院
通讯作者	Rignanese, Gian-Marco
作者单位	1.Chinese Acad Sci, Comp Network Informat Ctr, Dept High Performance Comp Technol & Applicat Dev, Beijing 100190, Peoples R China 2.Cent Univ Finance & Econ, Sch Stat & Math, Beijing 100081, Peoples R China 3.MIT, Dept Nucl Sci & Engn, Cambridge, MA 02139 USA 4.MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA 5.Catholic Univ Louvain, ETSF, Chemin Etoiles 8, B-1348 Louvain La Neuve, Belgium 6.Catholic Univ Louvain, Inst Condensed Matter & Nanosci IMCN, Chemin Etoiles 8, B-1348 Louvain La Neuve, Belgium 7.Chinese Acad Sci, Acad Math & Syst Sci, Inst Computat Math & Sci Engn Comp, LSEC, Beijing 100190, Peoples R China 8.Univ Chinese Acad Sci, Sch Math Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	He, Lianhua,Liu, Fang,Li, Ju,et al. First-principles investigation of monatomic gold wires under tension[J]. COMPUTATIONAL MATERIALS SCIENCE,2020,171:7.
APA	He, Lianhua,Liu, Fang,Li, Ju,Rignanese, Gian-Marco,&Zhou, Aihui.(2020).First-principles investigation of monatomic gold wires under tension.COMPUTATIONAL MATERIALS SCIENCE,171,7.
MLA	He, Lianhua,et al."First-principles investigation of monatomic gold wires under tension".COMPUTATIONAL MATERIALS SCIENCE 171(2020):7.