Theoretical Insights into the Chemical Bonding, Electronic Structure, and Spectroscopic Properties of the Lanarkite Pb2SO5 Structure
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Theoretical Insights into the Chemical Bonding, Electronic Structure, and Spectroscopic Properties of the Lanarkite Pb2SO5 Structure
Original language description
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'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.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physchem
ISSN
2673-7167
e-ISSN
2673-7167
Volume of the periodical
5
Issue of the periodical within the volume
2
Country of publishing house
CH - SWITZERLAND
Number of pages
14
Pages from-to
"Article Number: 22"
UT code for WoS article
001515624900001
EID of the result in the Scopus database
2-s2.0-105009310340