10.1007/s40097-020-00340-2

Strong chemisorption of E2H2 and E2H4 (E = C, Si) on B12N12 nano-cage

  • Amin Rezaei1,
  • Reza Ghiasi*2,
  • Azam Marjani1,
  1. Department of Chemistry, Faculty of Science, Arak Branch, Islamic Azad University, Arak, IR
  2. Department of Chemistry, Faculty of Science, East Tehran Branch, Islamic Azad University, Tehran, IR

Published in Issue 02-05-2020

How to Cite

Rezaei, A., Ghiasi, R., & Marjani, A. (2020). Strong chemisorption of E2H2 and E2H4 (E = C, Si) on B12N12 nano-cage. Journal of Nanostructure in Chemistry, 10(2 (June 2020). https://doi.org/10.1007/s40097-020-00340-2
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Abstract

Abstract In this investigation, the adsorption behavior of E 2 H 2 and E 2 H 4 (E = C, Si) gas molecules on B 12 N 12 nano-cage was studied at M062X/6-311G(d,p) level of theory. The interactions between the E 2 H 2 and E 2 H 4 molecules and B 12 N 12 nano-cage were illustrated with energy decomposition analysis (EDA). Variations in the frontier orbitals energies and structural parameters were studied. Charge transfer between fragments was illustrated with electrophilicity-based charge transfer (ECT) and extended charge decomposition analysis (ECDA). Thermochemical parameters of the E 2 H 2 and E 2 H 4 molecules adsorptions on nano-cage revealed that adsorptions proceed spontaneously and easily. In addition, Quantum theory of atoms in molecules (QTAIM) analysis was employed for illustration of the E-B and E-N bonds in the E 2 H 2 …B 12 N 12 and E 2 H 4 …B 12 N 12 molecules. Graphic abstract

Keywords

  • B12N12 nano-cage,
  • Disilynes,
  • Disilenes,
  • Extended charge decomposition analysis (ECDA),
  • Electrophilicity-based charge transfer (ECT)

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