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Title: Noncovalent π⋅⋅⋅π interaction between graphene and aromatic molecule: Structure, energy, and nature

Noncovalent π⋅⋅⋅π interactions between graphene and aromatic molecules have been studied by using density functional theory with empirical dispersion correction (ωB97X-D) combined with zeroth-order symmetry adapted perturbation theory (SAPT0). Excellent agreement of the interaction energies computed by means of ωB97X-D and spin component scaled (SCS) SAPT0 methods, respectively, shows great promise for the two methods in the study of the adsorption of aromatic molecules on graphene. The other important finding in this study is that, according to SCS-SAPT0 analyses, π⋅⋅⋅π interactions between graphene and aromatic molecules are largely dependent on both dispersion and electrostatic type interactions. It is also noticed that π⋅⋅⋅π interactions become stronger and more dispersive (less electrostatic) upon substitution of the very electronegative fluorine atoms onto the aromatic molecules.
Authors:
;  [1] ;  [2]
  1. College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang 471022 (China)
  2. Department of Chemistry and Key Laboratory of Guizhou High Performance Computational Chemistry, Guizhou University, Guiyang 550025 (China)
Publication Date:
OSTI Identifier:
22255019
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 9; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ADSORPTION; DENSITY FUNCTIONAL METHOD; DISPERSIONS; FLUORINE; GRAPHENE; INTERACTIONS; PERTURBATION THEORY