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Density functional theory study of flat and stepped NaCl(001) Bo Li,1 Angelos Michaelides,1,2,

Summary: Density functional theory study of flat and stepped NaCl(001)
Bo Li,1 Angelos Michaelides,1,2,
* and Matthias Scheffler1
1Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany
2London Centre for Nanotechnology and Department of Chemistry, University College London, London WC1E 6BT, United Kingdom
Received 3 May 2007; revised manuscript received 21 June 2007; published 3 August 2007
The properties of bulk NaCl, NaCl 001 , and stepped NaCl 001 surfaces have been examined with density
functional theory within the plane-wave pseudopotential approach. Aiming to remedy the lack of quantitative
energetic and structural knowledge of such surfaces, we employ the local-density approximation and general-
ized gradient approximation of Perdew-Burke-Ernzerhof PBE exchange-correlation functionals as well as the
PBE Wu-Cohen functional Phys. Rev. B. 73, 235116 2006 to determine the surface energy and surface
structure of NaCl 001 . A range of 915 meV/2
is obtained for the surface energy of NaCl 001 , and the
surface is predicted to undergo only small relaxations of the top layer atoms, consistent with low-energy
electron diffraction I-V analyses. The isolated step formation energy of monoatomic 100 -like steps on
NaCl 001 is estimated to be about 4060 meV/ and the interaction energy between adjacent steps is weak.
Thermodynamics has been employed to determine the relative stabilities of stoichiometric 100 -like and
nonstoichiometric 111 -like steps on NaCl 001 , revealing that 100 -like steps are significantly more stable
than 111 -like steps at all accessible values of the chlorine chemical potential.
DOI: 10.1103/PhysRevB.76.075401 PACS number s : 73.20.At, 71.15.Mb, 73.61.Ng


Source: Alavi, Ali - Department of Chemistry, University of Cambridge


Collections: Chemistry