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CAS OpenIR  > 中科院上海应用物理研究所2011-2017年  > 期刊论文
题名:
Magic compositions in Pd-Au nanoalloys
作者: Zhu, BE; Front, A; Guesmi, H; Creuze, J; Legrand, B; Mottet, C
刊名: COMPUTATIONAL AND THEORETICAL CHEMISTRY
出版日期: 2017
卷号: 1107, 页码:49-56
关键词: Monte Carlo simulations ; Metallic alloy nanoparticles ; Surface segregation ; Chemical ordering
DOI: 10.1016/j.comptc.2016.12.023
文章类型: 期刊论文
英文摘要: 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.
收录类别: SCI
语种: 英语
WOS记录号: WOS:000400717800007
ISSN号: 2210-271X
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.sinap.ac.cn/handle/331007/27370
Appears in Collections:中科院上海应用物理研究所2011-2017年_期刊论文

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Recommended Citation:
Zhu, BE,Front, A,Guesmi, H,et al. Magic compositions in Pd-Au nanoalloys[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2017-01-01,1107:49-56.
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