https://doi.org/10.1140/epjp/s13360-020-00727-8
Regular Article
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
a farrokhphossein@gmail.com, h-farrokh@iut.ac.ir
Received:
17
February
2020
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.
Electronic supplementary material The online version of this article (https://doi.org/10.1140/epjp/s13360-020-00727-8) contains supplementary material, which is available to authorized users.
© Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2020
