期刊
INORGANIC CHEMISTRY COMMUNICATIONS
卷 137, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.inoche.2021.109174
关键词
Mustard gas; Binding energies; Recovery time; Electronic characteristics; Frontier molecular orbitals
The adsorption behavior and electronic sensitivity of mustard gas on a Ca12O12 nanocluster are studied using density functional theory. The interaction between the mustard molecule and the nanocluster is strong, with a large charge transfer. The electrical conductivity of the nanocluster is greatly increased by the dissociation process of adsorbed mustard gas, making it suitable for the detection of mustard molecules.
Through density functional theory (DFT) computations, the adsorption behavior and electronic sensitivity of the mustard gas are scrutinized towards a Ca12O12 nanocluster. To further investigate the influence of the molecules mentioned above over the chemical and electronic characteristics of this nanocluster, we calculate the binding energies (BEs), natural bond orbital (NBO) charge transport, the frontier molecular orbitals (FMOs), as well as molecular electrostatic potential (MEP). The interaction of the mustard molecule with the Ca atoms of the cluster through the Cl-side is slightly strong, and there is a large transport of charge from the mustard to the nanocluster. Following the adsorption of the mustard gas, there is a 2.28 eV reduction in the energy gap of the HOMO as well as the LUMO of this nanocluster. This shows that the dissociation process increases the electrical conductivity of this nanocluster to a great extent. The electrical signal which is generated is conducive to the detection of the mustard molecule. Moreover, this nanocluster has a short recovery time as a sensor. In addition, the electronic characteristics and the geometry parameters of the mustard/Ca12O12 nanocluster complexes are impacted by the solvent to a great extent. Finally, in comparison with the vacuum, the interaction among components is significantly weaker in the aqueous phase.
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