Computational modelling of inorganic solids

Moore, Elaine

doi:10.1039/c3ic90023a

Cited by 3 publications

(2 citation statements)

References 203 publications

(269 reference statements)

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“…Previously, it was reported that the local density approximation + U approach may be suitable to study the correlation effects of the CuXY 2 system due to the presence of transition metal atoms [54,55]. In recent years, hybrid exchange correlation with basis set LANL2DZ has been successfully applied to study various physicochemical properties of metallic as well as chalcopyrite clusters consisting of transition metal atoms [56][57][58][59][60][61][62][63][64][65]. Hybrid functional B3LYP and basis set LANL2DZ are adopted for the optimization of CuXY 2 .…”

Section: Computational Detailsmentioning

confidence: 99%

DFT investigation of structural and optoelectronic properties of glassy chalcogenide CuXY₂ (X = Sb, Bi; Y = S, Se, Te) molecules

Ranjan

Balasubramanian

2023

J. Phys. D: Appl. Phys.

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The structure, electronic, spectral, and optical properties of ternary semiconducting materials CuXY2 (X = Sb, Bi; Y= S, Se, Te) are computed by using Density Functional Theory (DFT) technique. The ground state configurations show that these systems have distorted rhomboidal structures in singlet states. It is found that CuSbY2 possesses higher Highest Occupied Molecular Orbital (HOMO) – Lowest Unoccupied Molecular Orbital (LUMO) energy gap than CuBiY2. We have employed three different levels of theories (B3LYP/LANL2DZ, Relativistic Effective – Core Potentials (RECPs) - CRENBL++, LANL08+) to study the electronic states. The energy gaps of these materials vary from 1.926 eV to 2.183 eV and 1.862 eV to 2.340 eV respectively at different levels of theory, suggesting their suitability as solar cell absorbents. The DFT based global structural descriptors are computed and analysed with the help of vertical ionization energy, and vertical electron affinity. The optical properties such as optical electronegativity, refractive index, dielectric constant and IR and Raman activities are studied. Our results show that the optical electronegativity of CuSbY2 is higher than that of CuBiY2 whereas the refractive index of CuSbY2 is smaller than that of CuBiY2. The computed harmonic frequencies, and maximum intensities of IR and Raman spectra decline from S to Se to Te for Systems CuSbY2 and CuBiY2. Our computed electrostatic potentials and other electronic properties show that CuBiY2 systems differ substantially from CuSbY2 because of relativistic effects on Bi.

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Section: Computational Detailsmentioning

confidence: 99%

DFT investigation of structural and optoelectronic properties of glassy chalcogenide CuXY₂ (X = Sb, Bi; Y = S, Se, Te) molecules

Ranjan

Balasubramanian

2023

J. Phys. D: Appl. Phys.

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“…Computational methods are important in modeling the structure and physical properties of solids and becoming increasingly valuable complements to experimental and theoretical studies [30,31]. Of these methods, atomistic simulations have been successfully used to optimize the structures of iron oxides, including the distribution of point defects in cation-doped systems by minimizing the lattice energy [32][33][34][35][36].…”

Section: Introductionmentioning

confidence: 99%

Computational modeling of the defect structure, hyperfine and magnetic properties of the Mn2+-doped magnetite of the composition Mn Fe3-O4 (y = ⅔ x)

Al-Rashdi

Elzain

Al-Barwani

et al. 2023

Materials Research Bulletin

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Bonding, structural and thermodynamic analysis of dissociative adsorption of H3O+ ion onto calcite ( 10 1 ¯ 4 ) $$ \left(10\overline{1}4\right) $$ surface: CPMD and DFT calculations

Ghatee

Koleini

2017

J Mol Model

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We used density functional theory (DFT) and Car-Parrinello molecular dynamics (CPMD) simulation to investigate the adsorption and bond formation of hydronium ion (HO) onto a [Formula: see text] calcite surface. For surface coverage of 25% to 100%, the nature of HO interaction was explored through electron density and energetics in the context of bond critical points. The adsorbate-adsorbent structure was studied by simulation of pair correlation function. The results revealed that dissociation into water molecule(s) and proton(s) complements HO ion(s) adsorbtion. The HO molecule adsorbs onto the surface via its O atom, and interacts with surface calcium in a closed-shell mode; the H ion makes a covalent bond to the surface oxygen while maintaining H-bonding with water. Adsorption energies were diminished by 70-90 kJ mol when O-bonded H ions transferred to the O manually. While dissociative adsorption of HO ions is spontaneous at all surface coverages tested, the free energy was lowest at 75% coverage. Also, protonation of a completely pre-hydrated calcite surface leads to stronger interaction of water molecules with the surface. This unique outlook on hydrating calcite provides specific insights into biomineralization of this mineral, and helps depict further pH consequences in the field of biomaterial adsorption. Graphical abstract Dissociative adsorption of hydronium ion onto the surface of calcite.

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Computational modelling of inorganic solids

Abstract: For guidance on citations see FAQs.

Cited by 3 publications

References 203 publications

DFT investigation of structural and optoelectronic properties of glassy chalcogenide CuXY₂ (X = Sb, Bi; Y = S, Se, Te) molecules

DFT investigation of structural and optoelectronic properties of glassy chalcogenide CuXY₂ (X = Sb, Bi; Y = S, Se, Te) molecules

Computational modeling of the defect structure, hyperfine and magnetic properties of the Mn2+-doped magnetite of the composition Mn Fe3-O4 (y = ⅔ x)

Bonding, structural and thermodynamic analysis of dissociative adsorption of H3O+ ion onto calcite ( 10 1 ¯ 4 ) $$ \left(10\overline{1}4\right) $$ surface: CPMD and DFT calculations

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Computational modelling of inorganic solids

Abstract: For guidance on citations see FAQs.

Cited by 3 publications

References 203 publications

DFT investigation of structural and optoelectronic properties of glassy chalcogenide CuXY2 (X = Sb, Bi; Y = S, Se, Te) molecules

DFT investigation of structural and optoelectronic properties of glassy chalcogenide CuXY2 (X = Sb, Bi; Y = S, Se, Te) molecules

Computational modeling of the defect structure, hyperfine and magnetic properties of the Mn2+-doped magnetite of the composition Mn Fe3-O4 (y = ⅔ x)

Bonding, structural and thermodynamic analysis of dissociative adsorption of H3O+ ion onto calcite ( 10 1 ¯ 4 ) $$ \left(10\overline{1}4\right) $$ surface: CPMD and DFT calculations

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DFT investigation of structural and optoelectronic properties of glassy chalcogenide CuXY₂ (X = Sb, Bi; Y = S, Se, Te) molecules

DFT investigation of structural and optoelectronic properties of glassy chalcogenide CuXY₂ (X = Sb, Bi; Y = S, Se, Te) molecules