Influence of water on the electronic structure of metal-supported graphene: Insights from van der Waals density functional theory

2012 ◽  
Vol 85 (8) ◽  
Author(s):  
Xiao Li ◽  
Ji Feng ◽  
Enge Wang ◽  
Sheng Meng ◽  
Jiří Klimeš ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Van Der Waals ◽  
Functional Theory ◽  
Structure Of Metal ◽  
Influence Of Water

Influence of water on the CH3O˙ + O2 → CH2O + HO2˙ reaction

2019 ◽  
Vol 21 (28) ◽  
pp. 15734-15741 ◽  
Author(s):  
Subhasish Mallick ◽  
Amit Kumar ◽  
Brijesh Kumar Mishra ◽  
Pradeep Kumar
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Water Molecule ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Functional Theory ◽  
Influence Of Water ◽  
Single Water Molecule ◽  
Structure Calculations

Electronic structure calculations employing density functional theory have been used to study the effect of a single water molecule on the CH3O˙ + O2 → CH2O + HO2˙ reaction.

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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