CAS OpenIR  > 中科院上海应用物理研究所2011-2020年
Magic compositions in Pd-Au nanoalloys
Zhu, BE; Front, A; Guesmi, H; Creuze, J; Legrand, B; Mottet, C
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
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WOS IDWOS:000400717800007
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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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