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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 (C H ), coronene (C H ), and circumcoronene (C H ) 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 C H acene. Extrapolation of the water-acene results gives a value of -3.0 ± 0.15 kcal mol 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. 6 6 24 12 54 18 48 18 -1


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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: 30 Mar 2021 12:55
URI: http://d-scholarship.pitt.edu/id/eprint/16164

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