abstract
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.
keywords
GENERALIZED GRADIENT APPROXIMATION; RUTILE TIO2(110) SURFACE; SELF-INTERACTION ERROR; DFT CALCULATIONS; METAL-SURFACES; CUBTC MOF; XE ATOMS; ADSORPTION; EXCHANGE; GRAPHENE
subject category
Chemistry
authors
Ramalho, JPP; Gomes, JRB; Illas, F
our authors
José R. B. Gomes
Principal Researcheracknowledgements
The authors wish to acknowledge financial support from Portuguese Fundacao para a Ciencia e Tecnologia (FCT) and FEDER for financial support to CICECO (Pest-C/CTM/LA0011/2011), and for Programme Ciencia 2007, and the Spanish MICINN and MINECO (grants FIS2008-02238, CTQ2007-30547-E, CTQ2012-30751) and Generalitat de Catalunya (grants 2009SGR1041 and XRQTC). FI acknowledges additional support through the ICREA Academia award for excellence in research.