Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal−Phthalocyanine Dimers

2009 ◽  
Vol 6 (1) ◽  
pp. 81-90 ◽  
Author(s):  
Noa Marom ◽  
Alexandre Tkatchenko ◽  
Matthias Scheffler ◽  
Leeor Kronik
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Metal Phthalocyanine ◽  
Dispersion Interactions ◽  
Functional Theory

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.

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

Electronic Structure and Optical Properties of Non-Metals (N, F, P, Cl, S)-Doped Cubic NaTaO3 by Density Functional Theory

2009 ◽  
Vol 79-82 ◽  
pp. 1245-1248 ◽  
Author(s):  
Pei Lin Han ◽  
Xiao Jing Wang ◽  
Yan Hong Zhao ◽  
Chang He Tang
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Visible Light ◽  
Absorption Edge ◽  
Density Functional ◽  
Red Shift ◽  
Functional Theory ◽  
Photoactive Materials ◽  
Metal Doped

Electronic structure and optical properties of non-metals (N, S, F, P, Cl) -doped cubic NaTaO3 were investigated systematically by density functional theory (DFT). The results showed that the substitution of (N, S, P, Cl) for O in NaTaO3 was effective in narrowing the band-gap relative to the F-doped NaTaO3. The larger red shift of the absorption edge and the higher visible light absorption at about 520 nm were found for the (N and P)-doped NaTaO3. The excitation from the impurity states to the conduction band may account for the red shift of the absorption edge in an electron-deficiency non-metal doped NaTaO3. The obvious absorption in the visible light region for (N and P)-doped NaTaO3 provides an important guidance for the design and preparation of the visible light photoactive materials.

Density-functional theory of the electronic structure of Coulomb-confined quantum wires

1993 ◽  
Vol 47 (8) ◽  
pp. 4413-4419 ◽  
Author(s):  
Yinlong Sun ◽  
George Kirczenow
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Quantum Wires ◽  
Functional Theory

Effect of dispersion on surface interactions of cobalt(ii) octaethylporphyrin monolayer on Au(111) and HOPG(0001) substrates: a comparative first principles study

2014 ◽  
Vol 16 (27) ◽  
pp. 14096-14107 ◽  
Author(s):  
Bhaskar Chilukuri ◽  
Ursula Mazur ◽  
K. W. Hipps
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Surface Interactions ◽  
Dispersion Interactions ◽  
Functional Theory ◽  
First Principles Study ◽  
Conductive Surfaces

Implication of dispersion interactions on geometric, adsorption and electronic properties of porphyrin monolayer on conductive surfaces using density functional theory.

ChemInform Abstract: Dispersion Interactions in Density-Functional Theory

ChemInform ◽  
2010 ◽  
Vol 41 (14) ◽  
Author(s):  
Erin R. Johnson ◽  
Iain D. Mackie ◽  
Gino A. Di Labio
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dispersion Interactions ◽  
Functional Theory
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