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- W2923968876 abstract "Abstract The primary objective of this work was to find the numerical methods suitable for DFT calculations of ternary I-III-VI semiconductor quantum dots emerging as new functional materials which demonstrate an increasing need to comprehend their complex physicochemical properties. The benchmarking analysis of 8 exchange-correlation functionals and 11 basis sets including all-electron and effective core potential ones was performed. Four metal-organic molecules, widely used as a single-precursor in the synthesis of A-In-X2 semiconductor quantum dots (A = Cu, Ag; X = S, Se) were considered as simple representatives of ternary semiconductor quantum dots. The geometrical parameters of the optimized structures were compared to the X-ray diffraction data. The hybrid PBE0 and B3PW91 functionals were found to be the best performing methods especially when connected with cc-PVDZ or Def2-SVP basis sets. The methods widely used in the previous calculations of II-VI semiconductor quantum dots, namely B3LYP functional and LANL2DZ or SBKJC basis sets, in this case resulted in lower agreement with the experimental data." @default.
- W2923968876 created "2019-04-01" @default.
- W2923968876 creator A5007715882 @default.
- W2923968876 creator A5033566949 @default.
- W2923968876 creator A5038861459 @default.
- W2923968876 date "2019-06-01" @default.
- W2923968876 modified "2023-10-18" @default.
- W2923968876 title "DFT calculations of metal-organic I-III-VI semiconductor clusters: Benchmark of exchange-correlation functionals and localized basis sets" @default.
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- W2923968876 doi "https://doi.org/10.1016/j.commatsci.2019.03.036" @default.
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