Test of Computational Approaches for Gold-Thiolate Clusters Calculation using Lomonosov Supercomputerстатья
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Дата последнего поиска статьи во внешних источниках: 22 декабря 2021 г.
Аннотация:High-level procedures (MP2, CCSD, CCSD(T)) and reliable experimental data have been
used to assess the performance of a variety of exchange-correlation functionals for the calculation
of structures and energies of small models of thiolate-protected gold clusters. Clusters represent
rather complicated objects for examination, therefore the simple models including Au2, AuS were
considered to find an appropriate method to calculate Au-Au and Au-S interactions in protected
clusters. The mean unsigned errors of the quantum chemical methods were evaluated via reliable
experimental bond distances and dissociation energies of Au2 and AuS. Based on the calculation,
the SVWN5, TPSS+D3, PBE96+D3, and PBE0+D3 were found to give the most reliable results
and can be recommended for calculation of the structure and properties of thiolate-protected gold
clusters. The influence of the relativistic corrections calculated in Dirac-Coulomb-Breit framework
and inclusion of dispersion corrections on the structure and energy of thiolate-protected gold
clusters have been analyzed