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- W2317044669 abstract "The Au102(p-MBA)44 (p-MBA = para-mercaptobenzoic acid) nanocluster is an ideal model to study the structures of gold nanoclusters, the motifs of the monolayer ligand groups, and the crystal formation of Au nanoparticles. Based on the partially exchanged Au102(p-MBA)40(p-BBT)4 (p-BBT = para-bromobenzene thiol) crystal structure (J. Am. Chem. Soc.2012, 134, 13316–13322), we employed density functional theory to investigate the ligand effects for different thiolate substitutions. It was found that the intermolecular π–π stacking plays an important role for the crystal’s stability in addition to the increased intrinsic stability from the substituent monomer. Furthermore, we suggested para-(dimethylamino) benzenethiol (N(CH3)2–C6H4–SH) and para-amino benzenethiol (NH2–C6H4–SH) would be more favorable than p-BBT for the stabilities of partially exchanged Au102(p-MBA)44 crystal structures due to their stronger intermolecular π–π stacking. This study provides a theoretical template for surface chemical engineering." @default.
- W2317044669 created "2016-06-24" @default.
- W2317044669 creator A5085861365 @default.
- W2317044669 date "2013-04-18" @default.
- W2317044669 modified "2023-09-24" @default.
- W2317044669 title "Ligand Effects of Thiolate-Protected Au<sub>102</sub> Nanoclusters" @default.
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- W2317044669 doi "https://doi.org/10.1021/jp311415d" @default.
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