Theoretical Insights into the Chemical Bonding, Electronic Structure, and Spectroscopic Properties of the Lanarkite Pb2SO5 Structure

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18450%2F25%3A50022823" target="_blank" >RIV/62690094:18450/25:50022823 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.mdpi.com/2673-7167/5/2/22" target="_blank" >https://www.mdpi.com/2673-7167/5/2/22</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/physchem5020022" target="_blank" >10.3390/physchem5020022</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Theoretical Insights into the Chemical Bonding, Electronic Structure, and Spectroscopic Properties of the Lanarkite Pb2SO5 Structure

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

Theoretical Insights into the Chemical Bonding, Electronic Structure, and Spectroscopic Properties of the Lanarkite Pb2SO5 Structure

Popis výsledku anglicky

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

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physchem

ISSN

2673-7167

e-ISSN

2673-7167

Svazek periodika

5

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

14

Strana od-do

"Article Number: 22"

Kód UT WoS článku

001515624900001

EID výsledku v databázi Scopus

2-s2.0-105009310340