KMS Of Academy of mathematics and systems sciences, CAS
| First-principles investigation of monatomic gold wires under tension | |
| He, Lianhua1; Liu, Fang2; Li, Ju3,4; Rignanese, Gian-Marco5,6; Zhou, Aihui7,8 | |
| 2020 | |
| Source Publication | COMPUTATIONAL MATERIALS SCIENCE
 |
| ISSN | 0927-0256 |
| Volume | 171Pages:7 |
| Abstract | 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. |
| Keyword | First-principles calculations Gold nanowires Phonons Kohn anomalies Peierls instability |
| DOI | 10.1016/j.commatsci.2019.109226 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | 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 Research Area | Materials Science |
| WOS Subject | Materials Science, Multidisciplinary |
| WOS ID | WOS:000492724000020 |
| Publisher | ELSEVIER |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.amss.ac.cn/handle/2S8OKBNM/50691 |
| Collection | 中国科学院数学与系统科学研究院 |
| Corresponding Author | Rignanese, Gian-Marco |
| Affiliation | 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 |
| Recommended Citation 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. |
| Files in This Item: | There are no files associated with this item. | |||||
Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Edit Comment