Результаты поиска по 'electronic excitation spectra':
Найдено статей: 2
  1. Vdovichev A.A., Ramazanov R.R., Kononov A.I.
    Structural model of gold and silver fluorescent clusters
    Computer Research and Modeling, 2015, v. 7, no. 2, pp. 263-269

    Present work is dedicated to systematic study of equilibrium configurations of gold and silver clusters in size from 2 to 9 atoms. To the lowest energy configurations is performed calculation of electronic excitation spectra. All calculations are carried out within the framework of density functional theory (DFT) using the hybrid B3LYP functional and ECP LANL2DZ. Based on the analysis of the received electronic excitation spectra we try to confirm the assumption that small gold and silver clusters, capable of luminescence can be produced only in the presence of a stabilizing template. The authors show that without stabilization in the solution formed “flat” and “spherical” configuration whose spectra do not correspond to the experimental luminescence excitation spectra for DNA cluster complexes.

    Keywords: silver and gold clusters, DNA, electronic excitation spectra, DFT.
    Views (last year): 2. Citations: 1 (RSCI).
  2. Buglak A.A., Pomogaev V.A., Kononov A.I.
    Calculation of absorption spectra of silver-thiolate complexes
    Computer Research and Modeling, 2019, v. 11, no. 2, pp. 275-286

    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.
    Views (last year): 14.

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