Knowledge Management System Of Shanghai Institute of Applied Physics, CAS
| Magic compositions in Pd-Au nanoalloys | |
| Zhu, BE; Front, A; Guesmi, H; Creuze, J; Legrand, B; Mottet, C | |
| 2017 | |
| Source Publication | COMPUTATIONAL AND THEORETICAL CHEMISTRY
 |
| ISSN | 2210-271X |
| Volume | 1107Pages:49-56 |
| Subtype | 期刊论文 |
| Abstract | 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. |
| Keyword | Monte Carlo Simulations Metallic Alloy Nanoparticles Surface Segregation Chemical Ordering |
| DOI | 10.1016/j.comptc.2016.12.023 |
| Indexed By | SCI |
| Language | 英语 |
| WOS ID | WOS:000400717800007 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://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. |
| Files in This Item: | Download All | |||||
| File Name/Size | DocType | Version | Access | License | ||
| Magic compositions i（1988KB） | 期刊论文 | 作者接受稿 | 开放获取 | CC BY-NC-SA | View Download | |
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