Calculation of absorption spectra of silver-thiolate complexes

Buglak A.A., Pomogaev V.A., Kononov A.I.
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Ligand protected metal nanoclusters (NCs) have gained much attention due to their unique physicochemical properties and potential applications in material science. Noble metal NCs protected with thiolate ligands have been of interest because of their long-term stability. The detailed structures of most of the ligandstabilized metal NCs remain unknown due to the absence of crystal structure data for them. Theoretical calculations using quantum chemistry techniques appear as one of the most promising tools for determining the structure and electronic properties of NCs. That is why finding a cost-effective strategy for calculations is such an important and challenging task. In this work, we compare the performance of different theoretical methods of geometry optimization and absorption spectra calculation for silver-thiolate complexes. We show that second order Moller–Plesset perturbation theory reproduces nicely the geometries obtained at a higher level of theory, in particular, with RI-CC2 method. We compare the absorption spectra of silver-thiolate complexes simulated with different methods: EOM-CCSD, RI-CC2, ADC(2) and TDDFT. We show that the absorption spectra calculated with the ADC(2) method are consistent with the spectra obtained with the EOM-CCSD and RI-CC2 methods. CAM-B3LYP functional fails to reproduce the absorption spectra of the silver-thiolate complexes. However, M062X global hybrid meta-GGA functional seems to be a nice compromise regarding its low computational costs. In our previous study, we have already demonstrated that M062X functional shows good accuracy as compared to ADC(2) ab initio method predicting the excitation spectra of silver nanocluster complexes with nucleobases.

Keywords: silver nanoclusters, silver-thiolate complexes, MP2, CC2, TDDFT, CAM-B3LYP, M062X
Citation in English: Buglak A.A., Pomogaev V.A., Kononov A.I. Calculation of absorption spectra of silver-thiolate complexes // Computer Research and Modeling, 2019, vol. 11, no. 2, pp. 275-286
Citation in English: Buglak A.A., Pomogaev V.A., Kononov A.I. Calculation of absorption spectra of silver-thiolate complexes // Computer Research and Modeling, 2019, vol. 11, no. 2, pp. 275-286
DOI: 10.20537/2076-7633-2019-11-2-275-286
URL: http://crm-en.ics.org.ru/journal/article/2780/
Creative Commons License This work is licensed under a Creative Commons Attribution-NoDerivs 3.0 Unported License.
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