Magic compositions in Pd-Au nanoalloys

doi:10.1016/j.comptc.2016.12.023

CAS OpenIR > 中科院上海应用物理研究所2011-2018年

	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
ISSN	2210-271X
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
DOI	10.1016/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
推荐引用方式 GB/T 7714	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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