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
发表期刊JOURNAL OF PHYSICAL CHEMISTRY C
ISSN1932-7447
卷号119期号:25页码:14224—14229
文章类型期刊文献
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.
关键词Protected Gold Clusters Surface-plasmon Resonance Theoretical-analysis Crystal-structure Optical-properties Nanomolecules Nanoclusters Molecules Size Evolution
语种英语
WOS记录号WOS:000357140500026
引用统计
被引频次:14[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/25093
专题中科院上海应用物理研究所2011-2018年
通讯作者Gao, Y (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Div Interfacial Water, Shanghai 201800, Peoples R China.
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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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