Electron affinities of X 12 O 12 (X = Be, Mg, and Ca), X 12 N 12 (X = B, Al, and Ga), and X 12 P 12 (X = B, Al, and Ga)

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Electron affinities of X12 O12 (X  Be, Mg, and Ca), X12 N12 (X  B, Al, and Ga), and X12 P12 (X  B, Al, and Ga) nanocages: NBO calculations and energy decomposition analysis H. Farrokhpoura , M. Yousefvand, H. Jouypazadeh, H. Hadadzadeh Department of Chemistry, Isfahan University of Technology, Isfahan 84156-83111, Iran Received: 17 February 2020 / Accepted: 28 August 2020 © Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2020

Abstract In this research, the electron affinities (EAs) of a series of nanocages with the general formula of X12 Y12 (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 (E delocalization ). 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.

1 Introduction Nanocages are an important class of nanostructures with nearly spherical structures and a stability similar to fullerene (C60 ) but contain fewer atoms than C60 [1–4]. A group of nanocages with the exceptional stability comparable with C60 has the general formula of X12 Y12 , a truncated octahedron structure consisting of eight hexagons and six squares. A few instances of this group in the literature, which have been studied theoretically and experimentally, are B12 N12 [5]; B12 P12 [6]; Al12 P12 and Al12 N12 [7]; Ca12 O12 , Ti12 O12 , and Fe12 O12 [8]; Zn12 O12 [9]; Mg12 O12 [10, 11]; and Be12 O12 and C12 Si12 [5]. Almost all theoretical studies performed on these nanocages are limited to their electronic structures and their application as catalysts, biochemical adsorbents, hazardous adsorbents, gas sensors, and gas storage, particularly hydrogen storage [12–16]. One of the primary physicochemical properties of this group of nanocages, which has not been assessed in the literature, is their electron affinities (EAs). In this research, the EA values of X12 Y12 nanocages including X12 O12 (X  Be, Mg, and Ca), X12 N12 (X  B, Al, and Ga), and X12 P12 (X  B, Al, and Ga) were calculated using the density functional theory (DFT). The change in EA of nanocages, due to various types of constituent atoms, was interpreted using the NBO calculations, the decomposition of the DFT electronic energies of the species, and the electrostatic surface potential (ESP) of

Electronic supplementary material The online version of this article (https://doi.org/10.1140/epjp/s13 360-020-00727-8) contains supplementary material, which is available to authorized users. a emails: [email protected]; [email protected] (corresponding author)

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the species. The role of the delocalization energy on the determination of the sign of EA of the species was discussed. There are a few studies

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