Theoretical study of B12As12, Al12As12, and Ga12As12 nanocages and the effect of encapsulation of atoms of alkali metals Li and Na on their electronic structure and photocatalytic properties
Department of Chemistry, Vali-e-Asr University of Rafsanjan, Rafsanjan, Iran
Abstract
In this study, the structure, electronic properties and photocatalytic properties of X12As12 nanocages (X=B, Al, Ga) were theoretically investigated and it was shown how their chemical and physical properties change due to the encapsulation of alkali metal atoms. has done. Dense functional theory (DFT), natural molecular orbitals (NBO) and time-dependent dense functional theory (TD-DFT) methods have been used for this study. M062X hybrid functional was used to study the geometrical structure and PBE0 hybrid functional was used to study the electronic structure and ultraviolet-visible spectrum. This study has shown that Al12As12 nanocages are more reactive than polar compounds in an electrostatic interaction. Also, due to its smaller band gap, Ga12As12 nanocavity has higher conductivity compared to Al12As12 and B12As12 nanocavity, and also as a photocatalyst by absorbing a wider range of sunlight, it helps to increase the efficiency of photocatalytic reactions. The results of this study showed that the encapsulation of Li and Na inside the nanocages by changing the electrostatic potential map, molecular orbitals and energy balances caused changes in the chemical and physical properties including conductivity and photocatalytic properties of the nanocages. .
Mohammadi, M. (2024). Theoretical study of B12As12, Al12As12, and Ga12As12 nanocages and the effect of encapsulation of atoms of alkali metals Li and Na on their electronic structure and photocatalytic properties. Nashrieh Shimi va Mohandesi Shimi Iran, (), -.
MLA
Marziyeh Mohammadi. "Theoretical study of B12As12, Al12As12, and Ga12As12 nanocages and the effect of encapsulation of atoms of alkali metals Li and Na on their electronic structure and photocatalytic properties". Nashrieh Shimi va Mohandesi Shimi Iran, , , 2024, -.
HARVARD
Mohammadi, M. (2024). 'Theoretical study of B12As12, Al12As12, and Ga12As12 nanocages and the effect of encapsulation of atoms of alkali metals Li and Na on their electronic structure and photocatalytic properties', Nashrieh Shimi va Mohandesi Shimi Iran, (), pp. -.
VANCOUVER
Mohammadi, M. Theoretical study of B12As12, Al12As12, and Ga12As12 nanocages and the effect of encapsulation of atoms of alkali metals Li and Na on their electronic structure and photocatalytic properties. Nashrieh Shimi va Mohandesi Shimi Iran, 2024; (): -.
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