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Adsorption of Aromatic and Anti-Aromatic Systems on Graphene through π−π Stacking
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- Björk, Jonas (author)
- University of Liverpool, UK
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- Hanke, Felix (author)
- University of Liverpool, UK
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- Palma, Carlos-Andres (author)
- University de Strasbourg, France
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- (creator_code:org_t)
- 2010-11-18
- 2010
- English.
- In: The Journal of Physical Chemistry Letters. - : American Chemical Society (ACS). - 1948-7185. ; 1, s. 3407-3412
- Journal article (peer-reviewed)
Abstract
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- The adsorption of neutral (poly)-aromatic, antiaromatic, and more generally π-conjugated systems on graphene is studied as a prototypical case of π-π stacking. To account for dispersive interactions, we compare the recent van der Waals density functional (vdw-DF) with three semiempirical corrections to density functional theory and two empirical force fields. The adsorption energies of the molecules binding to graphene predicted by the vdw-DFwere found to be in excellent agreement with temperature desorption experiments reported in litera- ture,whereas the results of theremaining functionals andforce fields only preserve the correct trends. The comparison of the dispersive versus electrostatic contribu- tions to the total binding energies in the aromatic and antiaromatic systems suggests that π-π interactions can be regarded as being prevalently dispersive in nature at large separations, whereas close to the equilibrium bonding distance, it is a complex interplay between dispersive and electrostatic Coulombic interactions. Moreover our results surprisingly indicate that the magnitude of π-π interactions normalized both per number of total atoms and carbon atoms increases signifi- cantly with the relative number of hydrogen atoms in the studied systems.
Subject headings
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
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- art (subject category)
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- Cecchini, Marco
- Persson, Mats
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- NATURAL SCIENCES
- NATURAL SCIENCES
- and Chemical Science ...
- and Physical Chemist ...
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- NATURAL SCIENCES
- NATURAL SCIENCES
- and Physical Science ...
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- Linköping University
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