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| Unraveling the Atomic Structures of the Au-68(SR)(34) Nanoparticles | |
| Xu, WW; Gao, Y; Gao, Y (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Div Interfacial Water, Shanghai 201800, Peoples R China. | |
| 2015 | |
| Source Publication | JOURNAL OF PHYSICAL CHEMISTRY C
 |
| ISSN | 1932-7447 |
| Volume | 119Issue:25Pages:14224—14229 |
| Subtype | 期刊文献 |
| Abstract | 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. |
| Keyword | Protected Gold Clusters Surface-plasmon Resonance Theoretical-analysis Crystal-structure Optical-properties Nanomolecules Nanoclusters Molecules Size Evolution |
| Language | 英语 |
| WOS ID | WOS:000357140500026 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.sinap.ac.cn/handle/331007/25093 |
| Collection | 中科院上海应用物理研究所2011-2020年 |
| Corresponding Author | Gao, Y (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Div Interfacial Water, Shanghai 201800, Peoples R China. |
| Recommended Citation GB/T 7714 | Xu, WW,Gao, Y,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,&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. |
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| Unraveling the Atomi（1981KB） | 期刊论文 | 作者接受稿 | 开放获取 | CC BY-NC-SA | View Download | |
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