Effects of ligand replacement in thiolated gold nanoclusters

被引：2
|
作者：
Liu, Man [1 ]
Wang, Endong [1 ,2 ]
机构：
[1] Liaoning Normal Univ, Sch Chem & Chem Engn, 850 Huanghe Rd, Dalian 116029, Peoples R China
[2] Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, 457 Zhongshan Rd, Dalian 116023, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2023年 / 822卷
基金：
中国国家自然科学基金;
关键词：
Thiolated gold nanocluster; Thiolate ligand; Structure; Energy; Spectrum; PROTECTED AU-38; CLUSTERS; PREDICTION; KERNEL;
D O I：
10.1016/j.cplett.2023.140497
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Thiolate ligands are vital to thiolated gold nanoclusters (AuNCs). Considering the computational price, theoretical works practically replace -SR (R is the long organic group) in Aum(SR)n by -SH or -SCH3. However, the effects of the ligand replacement were seldom examined. Here, Au16(SR)12, Au21(SR)15 and Au24(SR)20 with experimentally used -SCH2C6H5 and other ligands including -SH, -SCH3, -SC3H7 were applied to examine the detailed effects. The results on structure, energy of frontier orbital and optical property suggest that using -SCH3 can generally reproduce the results with -SCH2C6H5. This work is helpful for understanding the effects of the thiolate ligands thoroughly.
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页数：5
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