Interaction between O-2 and neutral/charged Au-n (n=1-3) clusters: A comparative study between density-functional theory and coupled cluster calculations
文献类型：期刊论文
| 作者 | Zhao, Y ; Khetrapal, NS ; Li, H ; Gao, Y ; Zeng, XC |
| 刊名 | CHEMICAL PHYSICS LETTERS
 |
| 出版日期 | 2014 |
| 卷号 | 592页码:127—131 |
| 关键词 | CATALYTIC CO OXIDATION GOLD CLUSTERS MOLECULAR-OXYGEN BASIS-SETS AB-INITIO ADSORPTION ACTIVATION COADSORPTION TRANSITION HYDROGEN |
| ISSN号 | 0009-2614 |
| 通讯作者 | gaoyi@sinap.ac.cn |
| 英文摘要 | We 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. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000330110400025 |
| 公开日期 | 2015-03-13 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/14200]  |
| 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 | 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.(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. |
入库方式： OAI收割
来源：上海应用物理研究所
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