Atomic structures and growth of monoanion germanium-vanadium glusters VGe-=SUB=-n-=/SUB=--=SUP=---=/SUP=- (n=5-19): analysis based on the Wade-Mingos rule
Abstract: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 te… Show more
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