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Prediction study of structural, electronic and optical properties of 4C16H10Br2O2Bis (m-bromobenzoyl) methane crystals
- Source :
- Biochemistry and Biophysics Reports; March 2024, Vol. 37 Issue: 1
- Publication Year :
- 2024
-
Abstract
- By first-principles calculations with density functional theory and a pseudopotential approach, the structural, electronic, and optical properties of the anhydrous 4C16H10Br2O2Bis (2-Bromobenzoyl) Methane crystals in Pbnc(N°60) and P21/c(N°14) space group are investigated. All computations are determined by a generalized gradient approximation, local density approximation and an ultra-soft pseudopotential. The calculated equilibrium parameters are in good agreement with their available experimental data. This calculation shows that the GGA/PW91 functional overestimate the lattice constant, unlike the LDA/CA-PZ. The Br–C bond distance of 1.856 (1.902) Å is comparable with experimental value of 1.901 (1.896) Å in Pbnc(P21/c) space groups. The direct band gap nature is obtained for both space groups Pbncand P21/c, since the maximum of the valence band and the minimum of the conduction band are both situated at the YA center.
Details
- Language :
- English
- ISSN :
- 24055808
- Volume :
- 37
- Issue :
- 1
- Database :
- Supplemental Index
- Journal :
- Biochemistry and Biophysics Reports
- Publication Type :
- Periodical
- Accession number :
- ejs64755275
- Full Text :
- https://doi.org/10.1016/j.bbrep.2023.101601