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.
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