Magic compositions in Pd-Au nanoalloys
Zhu, BE; Front, A; Guesmi, H; Creuze, J; Legrand, B; Mottet, C
2017
发表期刊COMPUTATIONAL AND THEORETICAL CHEMISTRY
ISSN2210-271X
卷号1107页码:49-56
文章类型期刊论文
摘要We identified new magic compositions of Pd-Au nanolloys of simple symmetries according to the icosa-hedral and the cubic truncated octahedral structures. Chemically ordered structures as well as segregated ones are characterized using Monte Carlo simulations in semi-grand canonical ensemble and tight binding semi-empirical potential fitted to ab initio calculations for the Pd-Au system. Ordering and surface (or core) segregation phenomena can be distinguished by their behavior as a function of the temperature: chemical ordering at surface or in the core disappears above a critical temperature (which is lower or equal to the bulk alloy order-disorder temperature), whereas surface/core segregation (core-shell structures) remains at high temperature, although the interfacial profile is less abrupt. (C) 2016 Elsevier B.V. All rights reserved.
关键词Monte Carlo Simulations Metallic Alloy Nanoparticles Surface Segregation Chemical Ordering
DOI10.1016/j.comptc.2016.12.023
收录类别SCI
语种英语
WOS记录号WOS:000400717800007
引用统计
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/27370
专题中科院上海应用物理研究所2011-2018年
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Zhu, BE,Front, A,Guesmi, H,et al. Magic compositions in Pd-Au nanoalloys[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2017,1107:49-56.
APA Zhu, BE,Front, A,Guesmi, H,Creuze, J,Legrand, B,&Mottet, C.(2017).Magic compositions in Pd-Au nanoalloys.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1107,49-56.
MLA Zhu, BE,et al."Magic compositions in Pd-Au nanoalloys".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1107(2017):49-56.
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