The Effect of the Combination of Basis and Functional on the Results of DFT-calculation of Atomic Structure of Silicon-Hafnium Anionic Clusters

The paper analyzes the influence of the functional and the basis on the results of calculations to optimize the atomic structure of silicon-hafnium clusters in the terms of the density functional theory. Anionic clusters
$\text{HfSi}_{\mathrm{n}}^{-}$
(n =14-17) were selected as the object of test calculations. The combinations of the most popular B3LYP, B3PW91 and PBE functionals are compared in combination with three basic sets each - 6-311+g(d), aug-cc-pvdz and SDD. The criterion for assessing the adequacy of the calculation method is the comparison of the calculated electronic spectra of various cluster isomers with experimental photoelectron spectra.