CAS OpenIR  > 中科院上海应用物理研究所2011-2020年
Ligand Effects of Thiolate-Protected Au-102 Nanoclusters
Gao, Yi
AbstractThe Au-102(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 Au-102(p-MBA)(40)(p-BBT)(4) (p-BBT = para-bromobenzene thiol) crystal structure (J. Am Chem. Soc. 2012, 134, 13316713322), we employed density functional theory to investigate the ligand effects for :different thiolate substitutions. It was found that the intermolecular pi-pi 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-(dimethylatnino) 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 Au-102(p-MBA)(44) crystal structures due to their stronger intermolecular pi-pi stacking This study provides a theoretical template for surface chemical engineering.
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Funding Project应物所项目组
WOS IDWOS:000318536600046
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Gao, Yi. Ligand Effects of Thiolate-Protected Au-102 Nanoclusters[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2013,117(17):CONCATENATE(Sheet1!I195,-Sheet1!J195).
APA Gao, Yi.(2013).Ligand Effects of Thiolate-Protected Au-102 Nanoclusters.JOURNAL OF PHYSICAL CHEMISTRY C,117(17),CONCATENATE(Sheet1!I195,-Sheet1!J195).
MLA Gao, Yi."Ligand Effects of Thiolate-Protected Au-102 Nanoclusters".JOURNAL OF PHYSICAL CHEMISTRY C 117.17(2013):CONCATENATE(Sheet1!I195,-Sheet1!J195).
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