羟基磷灰石表面的第一性原理研究。

First principles study of hydroxyapatite surface.

机构信息

Department of Physics, The University of Texas at Austin, Austin, Texas 78712, USA.

出版信息

J Chem Phys. 2013 Jul 28;139(4):044714. doi: 10.1063/1.4813828.

PMID:23902010

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)].

摘要

生物矿化羟基磷灰石（HA）[Ca10(PO4)6(OH)2]是哺乳动物骨骼的主要矿物成分。我们报告了对 HA 表面的理论研究。我们确定了在各种化学环境下，低能量表面的取向和化学计量比。在生理相关的富含 OH 的环境中最稳定的表面是 OH 端基（1000）表面。我们计算了 HA 的功函数，并将其与表面组成相关联。对于最低能量的 OH 端基表面，我们发现功函数为 5.1eV，与实验报道的 4.7eV-5.1eV 范围[V.S.Bystrov，E.Paramonova，Y.Dekhtyar，A.Katashev，A.Karlov，N.Polyaka，A.V.Bystrova，A.Patmalnieks 和 A.L.Kholkin，J.Phys.：Condens.Matter 23，065302（2011）]非常接近。