Theoretical study of the adsorption of aromatic units on carbon allotropes including explicit (empirical) DFT dispersion corrections and implicitly dispersion-corrected functionals: the pyridine case-Reference-Cited by-同舟云学术

Theoretical study of the adsorption of aromatic units on carbon allotropes including explicit (empirical) DFT dispersion corrections and implicitly dispersion-corrected functionals: the pyridine case

Published:2015 Issue:1 Volume:17 Page:575-587
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Ramos-Berdullas Nicolás¹²³⁴,Pérez-Juste Ignacio¹²³⁴,Van Alsenoy Christian⁵⁶⁷⁸,Mandado Marcos¹²³⁴

Affiliation:

1. Department of Physical Chemistry

2. University of Vigo

3. 36310 Vigo

4. Spain

5. Department of Chemistry

6. University of Antwerp

7. 2610 Wilrijk

8. Belgium

Abstract

The suitability of implicitly dispersion-corrected functionals in studies of adsorption of aromatic molecules on carbon allotropes is investigated.

Funder

Consejo Superior de Investigaciones Científicas

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP02341B

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