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Estimating the strength of the water/single-layer graphite interaction

Feller, D and Jordan, KD (2000) Estimating the strength of the water/single-layer graphite interaction. Journal of Physical Chemistry A, 104 (44). 9971 - 9975. ISSN 1089-5639

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Abstract

Second-order Møller-Plesset perturbation theory has been used to calculate the interaction energy between a water molecule and acenes as large as C96H24. The results of these calculations lead to an estimated value of -5.8 ± 0.4 kcal/mol for the electronic binding energy of a water molecule with single-layer graphite. This value is comparable to the -5.0 ± 0.1 kcal/mol binding energy of the hydrogen bonded water dimer, suggesting that the water/graphite interactions will play an important role in determining the structure of water on graphite, as well as of water inside carbon nanotubes. The present estimate of the binding energy of a water molecule to a graphite sheet is appreciably larger than those previously reported in the literature. © 2000 American Chemical Society.


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Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Feller, D
Jordan, KDjordan@pitt.eduJORDAN
Centers: Other Centers, Institutes, Offices, or Units > Center for Molecular and Materials Simulations
Date: 9 November 2000
Date Type: Publication
Journal or Publication Title: Journal of Physical Chemistry A
Volume: 104
Number: 44
Page Range: 9971 - 9975
DOI or Unique Handle: 10.1021/jp001766o
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1089-5639
Date Deposited: 12 Nov 2012 15:11
Last Modified: 02 Feb 2019 15:56
URI: http://d-scholarship.pitt.edu/id/eprint/16208

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