First principles study of hydroxyapatite surface.
First principles study of hydroxyapatite surface.
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DOI：
10.1063/1.4813828
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发表时间：
2013-07
期刊：
影响因子：
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通讯作者：
A. Slepko;A. Demkov
中科院分区：
文献类型：
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作者：
A. Slepko;A. Demkov
生物矿物羟基磷灰石(HA)[Ca10(PO4)6(OH)2]是哺乳动物骨骼的主要矿物成分。我们报道了对HA表面的理论研究。我们确定了在各种化学环境下的低能表面取向和化学计量比。在生理上相关的富含羟基的环境中，最稳定的表面是端羟基的(1000)表面。我们计算了羟基磷灰石的功函数，并将其与表面组成联系起来。对于最低能量的端羟基表面，我们得到了5.1 eV的功函数，与实验报道的4.7 eV-5.1 eV范围非常一致[V.S.Bystrov，E.Paronova，Y.Dekhtyar，A.Katashev，A.Karlov，N.Polyaka，A.V.Bystrova，A.PatMalnieks，和A.L.Kholkin，J.Phys.：Condens。物质23,065302(2011年)]。
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)].