Theoretical Insights into the Chemical Bonding, Electronic Structure, and Spectroscopic Properties of the Lanarkite Pb2SO5 Structure DOI Creative Commons
Guilherme S.L. Fabris, Mateus M. Ferrer,

C. R. R. Almeida

и другие.

Physchem, Год журнала: 2025, Номер 5(2), С. 22 - 22

Опубликована: Июнь 4, 2025

A comprehensive investigation of the chemical bonding, electronic structure, and spectroscopic properties lanarkite-type Pb2SO5 (PSO) structure was conducted, for first time, using density functional theory simulations. Thus, different functionals, PBE, PBE0, PBESOL, PBESOL0, BLYP, WC1LYP, B3LYP, were used, their results compared to predict fundamental accurately. All DFT calculations performed a triple-zeta valence plus polarization basis set. Among all PBE0 showed best agreement with experimental theoretical data available in literature. Our also reveal that [PbO5] clusters formed five Pb–O bond lengths, values 2.29, 2.35, 2.57, 2.60, 2.79 Å. Meanwhile, [SO4] exhibited uniform S–O lengths 1.54 Also, complete topological analysis based on Bader’s Quantum Theory Atoms Molecules (QTAIM) applied identify atom–atom interactions covalent non-covalent PSO structure. Additionally, has an indirect band gap energy 4.83 eV effective mass ratio (mh*/me*) about 0.192 (PBE0) which may, principle, indicate low degree recombination electron–hole pairs lanarkite This study represents reported literature, providing insights into its structural properties.

Язык: Английский

Novel B6P6X (X=As, Sb) monolayers for antiferromagnetic spintronics and hydrogen storage DOI
Yusuf Zuntu Abdullahi,

Ikram Djebablia,

Sohail Ahmad

и другие.

Journal of Physics and Chemistry of Solids, Год журнала: 2024, Номер 197, С. 112431 - 112431

Опубликована: Ноя. 8, 2024

Язык: Английский

Процитировано

5
Theoretical Insights into the Chemical Bonding, Electronic Structure, and Spectroscopic Properties of the Lanarkite Pb2SO5 Structure DOI Creative Commons
Guilherme S.L. Fabris, Mateus M. Ferrer,

C. R. R. Almeida

и другие.

Physchem, Год журнала: 2025, Номер 5(2), С. 22 - 22

Опубликована: Июнь 4, 2025

A comprehensive investigation of the chemical bonding, electronic structure, and spectroscopic properties lanarkite-type Pb2SO5 (PSO) structure was conducted, for first time, using density functional theory simulations. Thus, different functionals, PBE, PBE0, PBESOL, PBESOL0, BLYP, WC1LYP, B3LYP, were used, their results compared to predict fundamental accurately. All DFT calculations performed a triple-zeta valence plus polarization basis set. Among all PBE0 showed best agreement with experimental theoretical data available in literature. Our also reveal that [PbO5] clusters formed five Pb–O bond lengths, values 2.29, 2.35, 2.57, 2.60, 2.79 Å. Meanwhile, [SO4] exhibited uniform S–O lengths 1.54 Also, complete topological analysis based on Bader’s Quantum Theory Atoms Molecules (QTAIM) applied identify atom–atom interactions covalent non-covalent PSO structure. Additionally, has an indirect band gap energy 4.83 eV effective mass ratio (mh*/me*) about 0.192 (PBE0) which may, principle, indicate low degree recombination electron–hole pairs lanarkite This study represents reported literature, providing insights into its structural properties.

Язык: Английский

Процитировано

0