eprintid: 16164
rev_number: 22
userid: 1291
dir: disk0/00/01/61/64
datestamp: 2012-11-12 15:00:30
lastmod: 2021-06-12 22:55:36
status_changed: 2012-11-12 15:00:30
type: article
metadata_visibility: show
item_issues_count: 0
eprint_status: archive
creators_name: Jenness, GR
creators_name: Karalti, O
creators_name: Jordan, KD
creators_email: 
creators_email: 
creators_email: jordan@pitt.edu
creators_id: 
creators_id: 
creators_id: JORDAN
title: Benchmark calculations of water-acene interaction energies: Extrapolation to the water-graphene limit and assessment of dispersion-corrected DFT methods
ispublished: pub
divisions: sch_as_chemistry
full_text_status: public
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.
date: 2010-01-01
date_type: published
publication: Physical Chemistry Chemical Physics
volume: 12
number: 24
pagerange: 6375 - 6381
refereed: TRUE
issn: 1463-9076
centers: cen_other_molecularmatsim
id_number: 10.1039/c000988a
pmid: 20414490
citation:   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     
document_url: http://d-scholarship-dev.library.pitt.edu/16164/1/licence.txt