A computational study of the surface structure and reactivity of calcium fluoride
Abstract
Electronic structure calculations based on the density functional theory (DFT) are employed to investigate the electronic structure of
* Corresponding authors
a
School of Crystallography, Birkbeck College, University of London, Malet Street, London, UK
E-mail:
n.deleeuw@mail.cryst.bbk.ac.uk
b Department of Chemistry, University College, 20 Gordon Street, London, UK
c Department of Chemistry, University of Reading, Whiteknights, Reading, UK
Electronic structure calculations based on the density functional theory (DFT) are employed to investigate the electronic structure of
N. H. de Leeuw and T. G. Cooper, J. Mater. Chem., 2003, 13, 93 DOI: 10.1039/B208004D
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