scholarly journals Atom-Centered Potentials to Describe Dispersion Forces in Density Functional Theory

2008 ◽  
Vol 62 (4) ◽  
pp. 231-234 ◽  
Author(s):  
I-Chun Lin ◽  
Ursula Röthlisberger
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dispersion Forces ◽  
Functional Theory

scholarly journals Double-well potential energy surface in the interaction between h-BN and Ni(111)

2019 ◽  
Vol 21 (21) ◽  
pp. 10888-10894
Author(s):  
Jorge Ontaneda ◽  
Francesc Viñes ◽  
Francesc Illas ◽  
Ricardo Grau-Crespo
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Density Functional ◽  
Energy Surface ◽  
Density Functional Theory Calculations ◽  
Dispersion Forces ◽  
Local Correlation ◽  
Functional Theory ◽  
Non Local ◽  
Double Well Potential

Density functional theory calculations with non-local correlation functionals, properly accounting for dispersion forces, predict the presence of two minima in the interaction energy between h-BN and Ni(111).

scholarly journals Molecular structure and vibrations of NTCDA monolayers on Ag(111) from density-functional theory and infrared absorption spectroscopy

2016 ◽  
Vol 18 (8) ◽  
pp. 6316-6328 ◽  
Author(s):  
Ralf Tonner ◽  
Phil Rosenow ◽  
Peter Jakob
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectroscopy ◽  
Infrared Absorption ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dispersion Forces ◽  
Infrared Absorption Spectroscopy ◽  
Functional Theory ◽  
Metal Organic ◽  
Tetracarboxylic Dianhydride

The structure and vibrational properties of the metal–organic interface of 1,4,5,8-naphthalene-tetracarboxylic dianhydride (NTCDA) on Ag(111) were analysed using Fourier-transform infrared absorption spectroscopy in conjunction with density functional theory calculations including dispersion forces (PBE-D3).

Solvation and stabilization of palladium nanoparticles in phosphonium-based ionic liquids: a combined infrared spectroscopic and density functional theory study

2014 ◽  
Vol 16 (38) ◽  
pp. 20672-20680 ◽  
Author(s):  
Elena E. Zvereva ◽  
Stefan Grimme ◽  
Sergey A. Katsyuba ◽  
Vadim V. Ermolaev ◽  
Daria A. Arkhipova ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ionic Liquids ◽  
Palladium Nanoparticles ◽  
Density Functional ◽  
Pd Nanoparticles ◽  
Dispersion Forces ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Nanoparticle Interactions ◽  
Anions And Cations

Pd nanoparticles interact with both the anions and cations of tri-tert-butyl-R-phosphonium-based ionic liquids. Dispersion forces dominate the cation–nanoparticle interactions.

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.

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