Magic compositions in Pd-Au nanoalloys

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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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Magic compositions in Pd-Au nanoalloys.pdf（1988KB）	期刊论文	作者接受稿	开放获取	CC BY-NC-SA	View Download

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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