eprintid: 18419
rev_number: 24
userid: 1419
dir: disk0/00/01/84/19
datestamp: 2013-05-02 20:39:28
lastmod: 2021-06-12 22:55:37
status_changed: 2013-05-02 20:39:28
type: article
metadata_visibility: show
item_issues_count: 0
eprint_status: archive
creators_name: Jenness, GR
creators_name: Jordan, KD
creators_email: 
creators_email: jordan@pitt.edu
creators_id: 
creators_id: JORDAN
title: DF-DFT-SAPT investigation of the interaction of a water molecule to coronene and dodecabenzocoronene: Implications for the water-graphite interaction
ispublished: pub
divisions: sch_as_chemistry
full_text_status: public
abstract: In the present study we revisit the problem of the interaction of a water molecule with a single graphite sheet. The density fitting-density functional theory-symmetry-adapted perturbation theory (DF-DFT-SAPT; J. Chem. Phys. 2005, 122, 014103) method is used to calculate the individual contributions arising from the interaction of a water molecule with various acenes, including benzene, coronene, and dodecabenzocoronene. These results are combined with calculations of the electrostatic interactions with water and a C 216H 36 acene to extrapolate to the limit of an infinite graphite sheet, giving a interaction energy of -2.2 kcal/mol for the water-graphite system, with the assumed geometrical structure with one hydrogen atom pointed down toward the ring system. The structure with two hydrogens pointed down is predicted to be more stable, with a net interaction energy of -2.7 kcal/mol. © 2009 American Chemical Society.
date: 2009-06-11
date_type: published
publication: Journal of Physical Chemistry C
volume: 113
number: 23
pagerange: 10242 - 10248
refereed: TRUE
issn: 1932-7447
id_number: 10.1021/jp9015307
citation:   Jenness, GR and Jordan, KD  (2009) DF-DFT-SAPT investigation of the interaction of a water molecule to coronene and dodecabenzocoronene: Implications for the water-graphite interaction.  Journal of Physical Chemistry C, 113 (23).  10242 - 10248.  ISSN 1932-7447     
document_url: http://d-scholarship-dev.library.pitt.edu/18419/1/licence.txt