title: First principles study of hydroxyapatite surface.
abstract: The biomineral hydroxyapatite (HA) [Ca10(PO4)6(OH)2] is the main mineral constituent of mammal bone. We report a theoretical investigation of the HA surface. We identify the low energy surface orientations and stoichiometry under a variety of chemical environments. The surface most stable in the physiologically relevant OH-rich environment is the OH-terminated (1000) surface. We calculate the work function of HA and relate it to the surface composition. For the lowest energy OH-terminated surface we find the work function of 5.1 eV, in close agreement with the experimentally reported range of 4.7 eV-5.1 eV [V. S. Bystrov, E. Paramonova, Y. Dekhtyar, A. Katashev, A. Karlov, N. Polyaka, A. V. Bystrova, A. Patmalnieks, and A. L. Kholkin, J. Phys.: Condens. Matter 23, 065302 (2011)].
authors.affiliation: Department of Physics, The University of Texas at Austin, Austin, Texas 78712, USA.
authors.forename: Alexander
authors.initials: A
authors.lastname: Slepko
authors.forename: Alexander A
authors.initials: AA
authors.lastname: Demkov
mesh_terms: D002384:Catalysis; D017886:Durapatite / Q000737:chemistry*; D006046:Gold / Q000737:chemistry; D010084:Oxidation-Reduction; D010316:Particle Size; D011789:Quantum Theory; D013499:Surface Properties; D013816:Thermodynamics; D014025:Titanium / Q000737:chemistry; D014867:Water / Q000737:chemistry
chemical_list: D014867:Water; C009495:titanium dioxide; D006046:Gold; D017886:Durapatite; D014025:Titanium