MgO addimer diffusion on MgO(100): A comparison of ab initio and empirical models

Graeme Henkelman,1,* Blas P. Uberuaga,2 Duncan J. Harris,3 John H. Harding,4 and Neil L. Allan5 1Department of Chemistry and Biochemistry, The University of Texas at Austin, Austin, Texas 78712-0165, USA 2Material Science and Technology Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA 3Department of Physics and Astronomy, University College London, Gower St., London WC1E 6BT, United Kingdom 4Department of Engineering Materials, University of Sheffield, Mappin Street, Sheffield S1 3JD, United Kingdom 5School of Chemistry, University of Bristol, Cantocks Close BS8 1 TS, United Kingdom Received 21 May 2005; published 28 September 2005