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Initial geometries, interaction mechanism and high stability of silicene on Ag(111) surface
Using ab initio methods, we have investigated the structures and stabilities of Si(N) clusters (N ≤ 24) on Ag(111) surface as the initial stage of silicene growth. Unlike the dome-shaped graphene clusters, Si clusters prefer nearly flat structures with low buckling, more stable than directly deposit...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group
2012
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3498736/ https://www.ncbi.nlm.nih.gov/pubmed/23155482 http://dx.doi.org/10.1038/srep00861 |
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author | Gao, Junfeng Zhao, Jijun |
author_facet | Gao, Junfeng Zhao, Jijun |
author_sort | Gao, Junfeng |
collection | PubMed |
description | Using ab initio methods, we have investigated the structures and stabilities of Si(N) clusters (N ≤ 24) on Ag(111) surface as the initial stage of silicene growth. Unlike the dome-shaped graphene clusters, Si clusters prefer nearly flat structures with low buckling, more stable than directly deposition of the 3D freestanding Si clusters on Ag surface. The p-d hybridization between Ag and Si is revealed as well as sp(2) characteristics in Si(N)@Ag(111). Three types of silicene superstructures on Ag(111) surface have been considered and the simulated STM images are compared with experimental observations. Molecular dynamic simulations show high thermal stability of silicene on Ag(111) surfaces, contrast to that on Rh(111). The present theoretical results constitute a comprehensive picture about the interaction mechanism of silicene on Ag(111) surface and explain the superiority of Ag substrate for silicene growth, which would be helpful for improving the experimentally epitaxial growth of silicene. |
format | Online Article Text |
id | pubmed-3498736 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2012 |
publisher | Nature Publishing Group |
record_format | MEDLINE/PubMed |
spelling | pubmed-34987362012-11-15 Initial geometries, interaction mechanism and high stability of silicene on Ag(111) surface Gao, Junfeng Zhao, Jijun Sci Rep Article Using ab initio methods, we have investigated the structures and stabilities of Si(N) clusters (N ≤ 24) on Ag(111) surface as the initial stage of silicene growth. Unlike the dome-shaped graphene clusters, Si clusters prefer nearly flat structures with low buckling, more stable than directly deposition of the 3D freestanding Si clusters on Ag surface. The p-d hybridization between Ag and Si is revealed as well as sp(2) characteristics in Si(N)@Ag(111). Three types of silicene superstructures on Ag(111) surface have been considered and the simulated STM images are compared with experimental observations. Molecular dynamic simulations show high thermal stability of silicene on Ag(111) surfaces, contrast to that on Rh(111). The present theoretical results constitute a comprehensive picture about the interaction mechanism of silicene on Ag(111) surface and explain the superiority of Ag substrate for silicene growth, which would be helpful for improving the experimentally epitaxial growth of silicene. Nature Publishing Group 2012-11-15 /pmc/articles/PMC3498736/ /pubmed/23155482 http://dx.doi.org/10.1038/srep00861 Text en Copyright © 2012, Macmillan Publishers Limited. All rights reserved http://creativecommons.org/licenses/by-nc-nd/3.0/ This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivs 3.0 Unported License. To view a copy of this license, visit http://creativecommons.org/licenses/by-nc-nd/3.0/ |
spellingShingle | Article Gao, Junfeng Zhao, Jijun Initial geometries, interaction mechanism and high stability of silicene on Ag(111) surface |
title | Initial geometries, interaction mechanism and high stability of silicene on Ag(111) surface |
title_full | Initial geometries, interaction mechanism and high stability of silicene on Ag(111) surface |
title_fullStr | Initial geometries, interaction mechanism and high stability of silicene on Ag(111) surface |
title_full_unstemmed | Initial geometries, interaction mechanism and high stability of silicene on Ag(111) surface |
title_short | Initial geometries, interaction mechanism and high stability of silicene on Ag(111) surface |
title_sort | initial geometries, interaction mechanism and high stability of silicene on ag(111) surface |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3498736/ https://www.ncbi.nlm.nih.gov/pubmed/23155482 http://dx.doi.org/10.1038/srep00861 |
work_keys_str_mv | AT gaojunfeng initialgeometriesinteractionmechanismandhighstabilityofsiliceneonag111surface AT zhaojijun initialgeometriesinteractionmechanismandhighstabilityofsiliceneonag111surface |