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Predicting absorption spectra of silver-ligand complexes |
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| Authors: | Andrey A Buglak Vladimir A Pomogaev Alexei I Kononov |
| Institution: | 1. Department of Physics, St. Petersburg State University, Saint-Petersburg, Russia;2. Department of Physics, Tomsk State University, Tomsk, Russia
Department of Chemistry and Green-Nano Materials Research Center, College of Natural Sciences, Kyungpook National University, Daegu, Republic of Korea |
| Abstract: | The detailed structures of most of ligand-stabilized metal nanoclusters (NCs) remain unknown due to the absence of crystal structure data for them. In such a situation, quantum-chemical modeling is of particular interest. We compared the performance of different theoretical methods of geometry optimization and absorption spectra calculation for silver-thiolate complexes. We showed that the absorption spectra calculated with the ADC(2) method were consistent with the spectra obtained with CC2 method. Three DFT functionals (B3LYP, CAM-B3LYP, and M06-2X) failed to reproduce the CC2 absorption spectra of the silver-thiolate complexes. |
| Keywords: | ADC(2) CAM-B3LYP CC2 M062X silver nanoclusters silver-thiolate complexes TDDFT |