Unraveling the Atomic Structures of the Au-68(SR)(34) Nanoparticles

CAS OpenIR > 中科院上海应用物理研究所2011-2018年

	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
ISSN	1932-7447
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.
推荐引用方式 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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