Adsorption of small aromatic molecules on gold: a DFT localized basis set study including van der Waals effects

We compare the density functional theory results on the adsorption of small aromatic molecules (benzene, pyridine and thiophene) on gold surfaces obtained by using three types of van der Waals exchange–correlation functionals and localized basis set calculations. We show that the value of the molecu...

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Bibliographic Details
Published inTheoretical chemistry accounts Vol. 133; no. 7
Main Authors Buimaga-Iarinca, Luiza, Morari, Cristian
Format Journal Article
LanguageEnglish
Published Berlin/Heidelberg Springer Berlin Heidelberg 01.07.2014
Subjects
Atomic/Molecular Structure and Spectra
Chemistry
Chemistry and Materials Science
Inorganic Chemistry
Organic Chemistry
Physical Chemistry
Regular Article
Theoretical and Computational Chemistry
van der Waals
Molecular adsorption
DFT
LCAO
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Summary:We compare the density functional theory results on the adsorption of small aromatic molecules (benzene, pyridine and thiophene) on gold surfaces obtained by using three types of van der Waals exchange–correlation functionals and localized basis set calculations. We show that the value of the molecule–surface binding energy depends on the interplay between the BSSE effect and the tendency of the exchange–correlation functionals to overestimate both the molecule–surface as well as the gold–gold distances within the relaxed systems. Consequently, we find that by using different types of LCAO basis sets or geometric models for the adsorption of the molecules on the surface, the binding energy can vary up to 100 %. A critical analysis of the physical parameters resulting from the calculations is presented for each exchange–correlation functional.
ISSN:1432-881X
1432-2234
DOI:10.1007/s00214-014-1502-9