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
Source PublicationCOMPUTATIONAL AND THEORETICAL CHEMISTRY
ISSN2210-271X
Volume1107Pages:49-56
Subtype期刊论文
AbstractWe 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.
KeywordMonte Carlo Simulations Metallic Alloy Nanoparticles Surface Segregation Chemical Ordering
DOI10.1016/j.comptc.2016.12.023
Indexed BySCI
Language英语
WOS IDWOS:000400717800007
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/27370
Collection中科院上海应用物理研究所2011-2018年
Recommended Citation
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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