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Benchmark calculations of water-acene interaction energies: Extrapolation to the water-graphene limit and assessment of dispersion-corrected DFT methods

Jenness, GR and Karalti, O and Jordan, KD (2010) Benchmark calculations of water-acene interaction energies: Extrapolation to the water-graphene limit and assessment of dispersion-corrected DFT methods. Physical Chemistry Chemical Physics, 12 (24). 6375 - 6381. ISSN 1463-9076

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Abstract

In a previous study (J. Phys. Chem. C, 2009, 113, 10242-10248) we used density functional theory based symmetry-adapted perturbation theory (DFT-SAPT) calculations of water interacting with benzene (C6H6), coronene (C24H12), and circumcoronene (C54H18) to estimate the interaction energy between a water molecule and a graphene sheet. The present study extends this earlier work by use of a more realistic geometry with the water molecule oriented perpendicular to the acene with both hydrogen atoms pointing down. We also include results for an intermediate C48H18 acene. Extrapolation of the water-acene results gives a value of -3.0 ± 0.15 kcal mol-1 for the binding of a water molecule to graphene. Several popular dispersion-corrected DFT methods are applied to the water-acene systems and the resulting interacting energies are compared to results of the DFT-SAPT calculations in order to assess their performance. © the Owner Societies.


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Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Jenness, GR
Karalti, O
Jordan, KDjordan@pitt.eduJORDAN
Centers: Other Centers, Institutes, Offices, or Units > Center for Molecular and Materials Simulations
Date: 1 January 2010
Date Type: Publication
Journal or Publication Title: Physical Chemistry Chemical Physics
Volume: 12
Number: 24
Page Range: 6375 - 6381
DOI or Unique Handle: 10.1039/c000988a
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1463-9076
PubMed ID: 20414490
Date Deposited: 12 Nov 2012 15:00
Last Modified: 02 Mar 2019 15:55
URI: http://d-scholarship.pitt.edu/id/eprint/16164

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