SiO2 Electronic Structure in Gas Giants’ Planetary Cores: A Density Functional Theory Approach

2019 ◽  
pp. 76-85
Author(s):  
J. M. Ramírez-Velásquez ◽  
Joshua M. Salazar
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Theory Approach ◽  
Functional Theory ◽  
Planetary Cores

scholarly journals A combined magnetic circular dichroism and density functional theory approach for the elucidation of electronic structure and bonding in three- and four-coordinate iron(ii)–N-heterocyclic carbene complexes

2015 ◽  
Vol 6 (2) ◽  
pp. 1178-1188 ◽  
Author(s):  
Kathlyn L. Fillman ◽  
Jacob A. Przyojski ◽  
Malik H. Al-Afyouni ◽  
Zachary J. Tonzetich ◽  
Michael L. Neidig
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Circular Dichroism ◽  
Density Functional ◽  
Magnetic Circular Dichroism ◽  
Theory Approach ◽  
Functional Theory ◽  
Carbene Complexes ◽  
Structure And Bonding ◽  
Circular Dichroïsm

Studies of electronic structure and bonding in iron(ii)–NHC complexes using a combined magnetic circular dichroism and DFT approach.

scholarly journals Effect Of Non-metal Elements (C, N, S) As Anionic Dopants On Electronic Structure Of Tio2-Anatase By Density-Functional Theory Approach

Molekul ◽  
2016 ◽  
Vol 11 (1) ◽  
pp. 33
Author(s):  
Hari Sutrisno
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Lattice Structure ◽  
Local Density ◽  
Theory Approach ◽  
Functional Theory ◽  
Intermediate Band ◽  
Doped Tio2 ◽  
Tio2 Anatase

This article is a theoritical approach to calculate the electronic structure of undoped- and non-metal anions doped-TiO2-anatase. The objective of the research is to calculate abinitio the band structure and the density of states (DOS) of undoped-, C-, N-, and S-doped TiO2-anatase. Kohn-Sham equations are performed with the density functional theory (DFT) using the local density approximation (LDA) for exchange-correlation functional. The first-principle calculations were done using supercell (2x2x1) methods as implemented within Amsterdam Density Functional (ADF)-BAND version 2014.10. The ab-initio calculation of the band structures show that all samples are direct- and indirect-gap type semiconductor. The band gap of TiO2-anatase with DFT using LDA is 2.43 eV. The addition of C atom at 0.943% in 48 atoms produces width intermediate band about 0.76 eV, which is 0.38 eV above the valence band (VB) and 1.38 eV below the conduction band (CB). The addition of N atom at 1.103% and S atom at 2.478% in the lattice structure of TiO2-anatase resulted in the addition of the VB width to 0.47 eV and 0.11 eV, while the resulting gap between the VB and the CB to 1.97 eV and 2.33 eV, respectively.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

scholarly journals Influence of Copper(I) Halides on the Reactivity of Aliphatic Carbodiimides

2020 ◽  
Vol 3 (1) ◽  
pp. 20
Author(s):  
Valentina Ferraro ◽  
Marco Bortoluzzi
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
General Formula ◽  
Electron Density ◽  
Density Functional ◽  
Functional Theory ◽  
Fukui Functions ◽  
Bond Lengths ◽  
Linear Complexes ◽  
Nitrogen Bond

The influence of copper(I) halides CuX (X = Cl, Br, I) on the electronic structure of N,N′-diisopropylcarbodiimide (DICDI) and N,N′-dicyclohexylcarbodiimide (DCC) was investigated by means of computational DFT (density functional theory) methods. The coordination of the considered carbodiimides occurs by one of the nitrogen atoms, with the formation of linear complexes having a general formula of [CuX(carbodiimide)]. Besides varying the carbon–nitrogen bond lengths, the thermodynamically favourable interaction with Cu(I) reduces the electron density on the carbodiimides and alters the energies of the (NCN)-centred, unoccupied orbitals. A small dependence of these effects on the choice of the halide was observable. The computed Fukui functions suggested negligible interaction of Cu(I) with incoming nucleophiles, and the reactivity of carbodiimides was altered by coordination mainly because of the increased electrophilicity of the {NCN} fragments.

scholarly journals Tuning the optoelectronic properties of hematite with rhodium doping for photoelectrochemical water splitting using density functional theory approach

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Abdur Rauf ◽  
Muhammad Adil ◽  
Shabeer Ahmad Mian ◽  
Gul Rahman ◽  
Ejaz Ahmed ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Optical Absorption ◽  
Water Splitting ◽  
Density Functional ◽  
Formation Energy ◽  
Visible Region ◽  
Photoelectrochemical Water Splitting ◽  
Theory Approach ◽  
Functional Theory

AbstractHematite (Fe2O3) is one of the best candidates for photoelectrochemical water splitting due to its abundance and suitable bandgap. However, its efficiency is mostly impeded due to the intrinsically low conductivity and poor light absorption. In this study, we targeted this intrinsic behavior to investigate the thermodynamic stability, photoconductivity and optical properties of rhodium doped hematite using density functional theory. The calculated formation energy of pristine and rhodium doped hematite was − 4.47 eV and − 5.34 eV respectively, suggesting that the doped material is thermodynamically more stable. The DFT results established that the bandgap of doped hematite narrowed down to the lower edge (1.61 eV) in the visible region which enhanced the optical absorption and photoconductivity of the material. Moreover, doped hematite has the ability to absorb a broad spectrum (250–800) nm. The enhanced optical absorption boosted the photocurrent and incident photon to current efficiency. The calculated results also showed that the incorporation of rhodium in hematite induced a redshift in optical properties.

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