title: Local ordering of hydroxy groups in hydroxyapatite.
abstract: Density functional theory calculations of hydroxyapatite identified the oxygen and hydrogen positions of the hydroxy groups in the crystal structure to be well defined, alternating in a column in the c-direction, and we predict that the experimentally found oxygen and hydrogen disorder is due to the presence in the crystal of differently oriented locally ordered domains, a finding which is important for studies of crystal growth and surface reactivity.
authors.affiliation: Department of Chemistry, University of Reading, Whiteknights, Reading, UK RG6 5XE. n.h.deleeuw@reading.ac.uk
authors.forename: N H
authors.initials: NH
authors.lastname: de Leeuw