Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples

This article reviews the different density functional theory (DFT) methods available in the literature for dealing with dispersion interactions and recent applications of DFT approaches including van der Waals corrections in the study of the interaction of atoms and molecules with several different...

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Bibliographic Details
Main Author: Prates Ramalho, Joao P. (author)
Other Authors: Gomes, Jose R. B. (author), Illas, Francesc (author)
Format: article
Language:eng
Published: 2017
Subjects:
GENERALIZED GRADIENT APPROXIMATION
RUTILE TIO2(110) SURFACE
SELF-INTERACTION ERROR
DFT CALCULATIONS
METAL-SURFACES
CUBTC MOF
XE ATOMS
ADSORPTION
EXCHANGE
GRAPHENE
Online Access:http://hdl.handle.net/10773/19916
Country:Portugal
Oai:oai:ria.ua.pt:10773/19916
Description
Summary:This article reviews the different density functional theory (DFT) methods available in the literature for dealing with dispersion interactions and recent applications of DFT approaches including van der Waals corrections in the study of the interaction of atoms and molecules with several different surfaces. Focus is given to the interaction of atoms and molecules with metal, metal oxide and graphite surfaces or more complex systems. It will be shown that DFT approaches including van der Waals corrections present significant advances over standard exchange-correlation functionals for treating systems dominated by weak interactions.

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