Quantum chemical assessment of the ligand effect on the properties and structure of protected gold clusters
- Authors: Nikitina N.A.1, Pichugina D.A.1, Kuz’menko N.E.1
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Affiliations:
- Department of Chemistry
- Issue: Vol 91, No 8 (2017)
- Pages: 1507-1512
- Section: 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
Cite item
Abstract
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.
Keywords
About the authors
N. A. Nikitina
Department of Chemistry
Email: daria@phys.chem.msu.ru
Russian Federation, Moscow, 119991
D. A. Pichugina
Department of Chemistry
Author for correspondence.
Email: daria@phys.chem.msu.ru
Russian Federation, Moscow, 119991
N. E. Kuz’menko
Department of Chemistry
Email: daria@phys.chem.msu.ru
Russian Federation, Moscow, 119991