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Atomic structures and growth of monoanion germanium-vanadium glusters VGen- (n=5-19): analysis based on the Wade-Mingos rule
Russian version
DOI: 10.21883/PSS.2022.10.54248.372
Borshch N. A.1, Pereslavtseva N.S.1, Kurganskii S. I.2
1Voronezh State Technical University, Voronezh, Russia
2Voronezh State University, Voronezh, Russia
Email: n.a.borshch@ya.ru
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The paper presents the results of calculations of the spatial structure and electronic spectra of various isomers of anionic vanadium-germanium clusters VGen- (n=5-19). The calculations were carried out using three functionals - B3LYP, B3PW91 and PBE in combination with the 6-311+g(d) basis set. Interpretation of the results of calculations of the spatial structure of clusters using data from their photoelectron spectroscopy made it possible to solve two problems at once. First, perform a Wade-Mingos rule test for a given set of clusters. Secondly, to eliminate errors in the analysis of the results and to establish the spatial structure of clusters with the greatest reliability. Keywords: atomic clusters, density functional theory, Wade-Mingos rule, electronic spectrum.
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