Quantum chemical assessment of the ligand effect on the properties and structure of protected gold clusters
- Авторы: Nikitina N.1, Pichugina D.1, Kuz’menko N.1
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Учреждения:
- Department of Chemistry
- Выпуск: Том 91, № 8 (2017)
- Страницы: 1507-1512
- Раздел: Physical Chemistry of Nanoclusters and Nanomaterials
- URL: https://journals.rcsi.science/0036-0244/article/view/169666
- DOI: https://doi.org/10.1134/S0036024417080222
- ID: 169666
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Аннотация
A procedure based on density functional theory is proposed for calculation of Au20(ХCH3)16 (Х = S, Se, Te) isomers. It is established that the most stable isomer for all X has a core‒shell structure: Au7@(AuXCH3)8(XCH3(AuXCH3)3)(XCH3AuXCH3)2. Optical and IR spectra, ionization potential, and electron affinity are calculated for the first time for all clusters. It is shown that a cluster protected by thiolate ligands has the greatest electronic and thermodynamic stability.
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Об авторах
N. Nikitina
Department of Chemistry
Email: daria@phys.chem.msu.ru
Россия, Moscow, 119991
D. Pichugina
Department of Chemistry
Автор, ответственный за переписку.
Email: daria@phys.chem.msu.ru
Россия, Moscow, 119991
N. Kuz’menko
Department of Chemistry
Email: daria@phys.chem.msu.ru
Россия, Moscow, 119991