CAS OpenIR  > 中科院上海应用物理研究所2011-2019年
Interaction between O-2 and neutral/charged Au-n (n=1-3) clusters: A comparative study between density-functional theory and coupled cluster calculations
Zhao, Y; Khetrapal, NS; Li, H; Gao, Y; Zeng, XC; gaoyi@sinap.ac.cn
2014
Source PublicationCHEMICAL PHYSICS LETTERS
ISSN0009-2614
Volume592Pages:127—131
AbstractWe have performed a benchmark study of molecular O-2 binding on Au-n (n = 1-3) clusters using density-functional theory and high-level coupled-cluster calculations. Based on the computed structural and energetic properties of O2 binding on anionic, cationic, and neutral Aun (n = 1-3), we find that the hybrid functionals (HSE06, PBE0, and B3LYP) and the M06 functional with large basis sets give much more reasonable binding energy of O-2 and O-O bond length compared to GGA functionals (PBE and TPSS). In particular, the HSE06 functional gives the best agreement with CCSD(T)//MP2 method in O-2 binding energy on neutral Au-3. (C) 2013 Elsevier B.V. All rights reserved.
KeywordCatalytic Co Oxidation Gold Clusters Molecular-oxygen Basis-sets Ab-initio Adsorption Activation Coadsorption Transition Hydrogen
Indexed BySCI
Language英语
WOS IDWOS:000330110400025
Citation statistics
Cited Times:8[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/14200
Collection中科院上海应用物理研究所2011-2019年
Corresponding Authorgaoyi@sinap.ac.cn
Recommended Citation
GB/T 7714
Zhao, Y,Khetrapal, NS,Li, H,et al. Interaction between O-2 and neutral/charged Au-n (n=1-3) clusters: A comparative study between density-functional theory and coupled cluster calculations[J]. CHEMICAL PHYSICS LETTERS,2014,592:127—131.
APA Zhao, Y,Khetrapal, NS,Li, H,Gao, Y,Zeng, XC,&gaoyi@sinap.ac.cn.(2014).Interaction between O-2 and neutral/charged Au-n (n=1-3) clusters: A comparative study between density-functional theory and coupled cluster calculations.CHEMICAL PHYSICS LETTERS,592,127—131.
MLA Zhao, Y,et al."Interaction between O-2 and neutral/charged Au-n (n=1-3) clusters: A comparative study between density-functional theory and coupled cluster calculations".CHEMICAL PHYSICS LETTERS 592(2014):127—131.
Files in This Item: Download All
File Name/Size DocType Version Access License
Interaction between (385KB) 开放获取CC BY-NC-SAView Download
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Zhao, Y]'s Articles
[Khetrapal, NS]'s Articles
[Li, H]'s Articles
Baidu academic
Similar articles in Baidu academic
[Zhao, Y]'s Articles
[Khetrapal, NS]'s Articles
[Li, H]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Zhao, Y]'s Articles
[Khetrapal, NS]'s Articles
[Li, H]'s Articles
Terms of Use
No data!
Social Bookmark/Share
File name: Interaction between O-2 and neutral-charged Au-n (n=1-3) clusters-A comparative study between density-functional theory and coupled cluster calculations.pdf
Format: Adobe PDF
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.