Summary: INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER
J. Phys.: Condens. Matter 18 (2006) L451­L457 doi:10.1088/0953-8984/18/37/L02
LETTER TO THE EDITOR
Absolute rate of thermal desorption from
first-principles simulation
D Alf`e1,2,3
and M J Gillan2,3
1 Department of Earth Sciences, University College London, Gower Street,
London WC1E 6BT, UK
2 Department of Physics and Astronomy, University College London, Gower Street,
London WC1E 6BT, UK
3 London Centre for Nanotechnology, University College London, Gower Street,
London WC1E 6BT, UK
Received 7 July 2006
Published 24 August 2006
Online at stacks.iop.org/JPhysCM/18/L451
Abstract
We present a technique for computing by first-principles simulation the absolute
desorption rate of adsorbate molecules from a surface for any coverage and
temperature. The technique is valid when the thermal equilibration rate on the

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

Collections: Physics; Geosciences