Electronic Structure of (Ga1−xZnx)N1−xOx Photocatalyst for Water Splitting by Hybrid Hartree-Fock Density Functional Theory Methods

2010 ◽  
Vol 114 (15) ◽  
pp. 7054-7062 ◽  
Author(s):  
Cristiana Di Valentin
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Water Splitting ◽  
Density Functional ◽  
Functional Theory ◽  
Hartree Fock

Tailoring the electronic structure of β-Ga2O3 by non-metal doping from hybrid density functional theory calculations

2015 ◽  
Vol 17 (8) ◽  
pp. 5817-5825 ◽  
Author(s):  
Weiyan Guo ◽  
Yating Guo ◽  
Hao Dong ◽  
Xin Zhou
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Water Splitting ◽  
Density Functional ◽  
Visible Region ◽  
Density Functional Theory Calculations ◽  
Hybrid Density Functional Theory ◽  
Metal Doping ◽  
Functional Theory ◽  
Hybrid Density Functional

Se-doped and I-doped β-Ga2O3 are theoretically found to be promising photocatalysts for water splitting in the visible region.

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.

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