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Publication Detail
Methods for calculating the desorption rate of molecules from a surface at non-zero coverage: Water on MgO(001)
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Fox H, Gillan MJ, Horsfield AP
  • Publisher:
    ELSEVIER SCIENCE BV
  • Publication date:
    15/07/2009
  • Pagination:
    2171, 2178
  • Journal:
    SURF SCI
  • Volume:
    603
  • Issue:
    14
  • Print ISSN:
    0039-6028
  • Language:
    EN
  • Keywords:
    Equilibrium thermodynamics and statistical mechanics, Molecular dynamics, Construction and use of effective interatomic interactions, Adsorption isotherms, Temperature programmed desorption, Magnesium oxide, PARTIAL DISSOCIATION, THERMAL-DESORPTION, MGO(100) SURFACE, DYNAMICS, SIMULATION, MGO, ADSORPTION, ENERGY
  • Addresses:
    Gillan, MJ
    UCL
    Mat Simulat Lab
    London
    WC1E 6BT
    England

    UCL
    Dept Phys & Astron
    London
    WC1E 6BT
    England

    UCL
    London Ctr Nanotechnol
    London
    WC1H 0AH
    England
Abstract
We present calculations of the desorption rate of water molecules from MgO(001) at a range of coverages 0 and temperatures T. Our aim is to demonstrate that this can be done without making uncontrollable statistical mechanical approximations, and we achieve this by using the potential of mean force method reported previously. As in our earlier work on desorption of isolated molecules, we use a classical interaction model. We find that correlations between adsorbed molecules greatly increase the simulation time needed to obtain good statistical accuracy, compared with the isolated molecule. The activation energy for desorption varies significantly with coverage. The calculations also yield the chemical potential of adsorbed molecules as a function of 0 and T, from which we can deduce the critical temperature and coverage for phase separation of adsorbed molecules. (c) 2009 Elsevier B.V. All rights reserved.
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