First-principles investigation of monatomic gold wires under tension

doi:10.1016/j.commatsci.2019.109226

	First-principles investigation of monatomic gold wires under tension
	He, Lianhua 5; Liu, Fang 6; Li, Ju 7,8; Rignanese, Gian-Marco 1,2; Zhou, Aihui 3,4
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2020
卷号	171 页码:7
关键词	First-principles calculations Gold nanowires Phonons Kohn anomalies Peierls instability
ISSN号	0927-0256
DOI	10.1016/j.commatsci.2019.109226
英文摘要	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.
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
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000492724000020
内容类型	期刊论文
源URL	[http://ir.amss.ac.cn/handle/2S8OKBNM/50690]
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.Catholic Univ Louvain, Inst Condensed Matter & Nanosci IMCN, Chemin Etoiles 8, B-1348 Louvain La Neuve, Belgium 2.Catholic Univ Louvain, ETSF, Chemin Etoiles 8, B-1348 Louvain La Neuve, Belgium 3.Chinese Acad Sci, Acad Math & Syst Sci, Inst Computat Math & Sci Engn Comp, LSEC, Beijing 100190, Peoples R China 4.Univ Chinese Acad Sci, Sch Math Sci, Beijing 100049, Peoples R China 5.Chinese Acad Sci, Comp Network Informat Ctr, Dept High Performance Comp Technol & Applicat Dev, Beijing 100190, Peoples R China 6.Cent Univ Finance & Econ, Sch Stat & Math, Beijing 100081, Peoples R China 7.MIT, Dept Nucl Sci & Engn, Cambridge, MA 02139 USA 8.MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA
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.