Unraveling the Atomic Structures of the Au-68(SR)(34) Nanoparticles
文献类型：期刊论文
| 作者 | Xu, WW; Gao, Y |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY C
 |
| 出版日期 | 2015 |
| 卷号 | 119期号:25页码:14224—14229 |
| 关键词 | PROTECTED GOLD CLUSTERS SURFACE-PLASMON RESONANCE THEORETICAL-ANALYSIS CRYSTAL-STRUCTURE OPTICAL-PROPERTIES NANOMOLECULES NANOCLUSTERS MOLECULES SIZE EVOLUTION |
| ISSN号 | 1932-7447 |
| 通讯作者 | Gao, Y (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Div Interfacial Water, Shanghai 201800, Peoples R China. |
| 英文摘要 | The atomic structure prediction of thiolate-protected gold nanoparticle (RS-AuNP) Au-68(SH)(34) is performed based on the divide and protect concept and experimental studies on 14 kDa RS-AuNPs. Four low-lying energy isomers, Iso1-Iso4, were identified by the density-functional theory. Our results indicate the most stable structure Iso2 adopts the C-2v Au-50 core with Marks-decahedral (m-Dh) Au-18 inner core. The calculated HOMO-LUMO gap is 0.74 eV, which is very close to that of Au-67(SR)(35)(2-). Further analysis suggests the 14 kDa RS-AuNPs might be not only the turn point between the fused core structure and the compact core structure but also the turn point between the one-shell inner core structure and the multishell inner core structure. The threshold number of Au atoms in bulk-like RS-AuNPs is evaluated as similar to 263 based on the linear fitting of the HOMO-LUMO gaps of various RS-AuNPs including Au-68(SR)(34). The research on the medium-sized Au-68(SR)(34) establishes a bridge between smaller and larger RS-AuNPs, which is beneficial for us to better understand the structures of the RS-AuNPs. |
| 语种 | 英语 |
| WOS记录号 | WOS:000357140500026 |
| 公开日期 | 2016-03-08 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/25093]  |
| 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 | Xu, WW,Gao, Y. Unraveling the Atomic Structures of the Au-68(SR)(34) Nanoparticles[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2015,119(25):14224—14229. |
| APA | Xu, WW,&Gao, Y.(2015).Unraveling the Atomic Structures of the Au-68(SR)(34) Nanoparticles.JOURNAL OF PHYSICAL CHEMISTRY C,119(25),14224—14229. |
| MLA | Xu, WW,et al."Unraveling the Atomic Structures of the Au-68(SR)(34) Nanoparticles".JOURNAL OF PHYSICAL CHEMISTRY C 119.25(2015):14224—14229. |
入库方式： OAI收割
来源：上海应用物理研究所
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