Electron affinities of X12O12 (X = Be, Mg, and Ca), X12N12 (X = B, Al, and Ga), and X12P12 (X = B, Al, and Ga) nanocages: NBO calculations and energy decomposition analysis
Department of Chemistry, Isfahan University of Technology, 84156-83111, Isfahan, Iran
Accepted: 28 August 2020
Published online: 12 September 2020
In this research, the electron affinities (EAs) of a series of nanocages with the general formula of X12Y12 (X = Be, Mg, Ca, B, Al, and Ga; Y = O, N, and P) were calculated and their variations with X and Y atoms were discussed. The natural bonding orbital (NBO) calculations were employed to explore the relation between the sign of EA and the change of delocalization energy (Edelocalization). The electronic energy of neutral and anionic species was decomposed to their components to evaluate how these energy components alter due to the addition of an electron to the neutral species.
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