Investigation of finite-size effects in chemical bonding of AuPd nanoalloys

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	Investigation of finite-size effects in chemical bonding of AuPd nanoalloys
	Zhu, BE; Oguz, IC; Guesmi, H
刊名	JOURNAL OF CHEMICAL PHYSICS
	2015
卷号	143 期号:14 页码:—
关键词	INITIO MOLECULAR-DYNAMICS CO OXIDATION METAL NANOPARTICLES CATALYTIC-ACTIVITY PD ENSEMBLES ADSORPTION PROPERTIES COORDINATION NUMBERS SURFACE SEGREGATION ALLOYS CLUSTERS
ISSN号	0021-9606
通讯作者	Guesmi, H (reprint author), CNRS ICG UMR 5253, Equipe MACS, 8 Rue Ecole Normale, F-34296 Montpellier, France.
英文摘要	In this paper, the size-dependent changes in energetic, vibrational, and electronic properties of C-O gas molecule interacting with surface Pd atom of a variety of AuPd nanoalloy structures are investigated by means of first principles calculations. The variation in C-O adsorption energies, C-O vibration frequencies (nu(C-O)), and Pd d-bond centers (epsilon(d)) on a series of non-supported Aun-1-Pd-1 nanoparticles (with n varying from 13 to 147) and on two semi-finite surfaces are inspected with cluster size. We demonstrate for the first time that, with small AuPd bimetallic three-dimensional clusters as TOh(38), one can reach cluster size convergence even for such a sensitive observable as the adsorption energy on a metal surface. Indeed, the results show that the adsorbate-induced perturbation is extremely local and it only concerns the isolated Pd interacting with the reactive gas molecule. Except for 13 atom clusters, in which molecular behaviour is predominant, no finite-size effects are observed for surface Pd atom substituted in AuPd free nanoclusters above 38 atoms. (C) 2015 AIP Publishing LLC.
语种	英语
WOS记录号	WOS:000362971600026
公开日期	2016-03-08
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/24972]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017年
推荐引用方式 GB/T 7714	Zhu, BE,Oguz, IC,Guesmi, H. Investigation of finite-size effects in chemical bonding of AuPd nanoalloys[J]. JOURNAL OF CHEMICAL PHYSICS,2015,143(14):—.
APA	Zhu, BE,Oguz, IC,&Guesmi, H.(2015).Investigation of finite-size effects in chemical bonding of AuPd nanoalloys.JOURNAL OF CHEMICAL PHYSICS,143(14),—.
MLA	Zhu, BE,et al."Investigation of finite-size effects in chemical bonding of AuPd nanoalloys".JOURNAL OF CHEMICAL PHYSICS 143.14(2015):—.