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Probing the surface structure of hydroxyapatite through its interaction with hydroxyl: a first-principles study†
RSC Advances ( IF 3.9 ) Pub Date : 2018-01-18 00:00:00 , DOI: 10.1039/c7ra13121f
Xian Wang 1 , Li Zhang 1 , Zeyu Liu 1 , Qun Zeng 1 , Gang Jiang 1 , Mingli Yang 1
Affiliation  

Understanding the interaction of the hydroxyapatite (HAp) surface with hydroxyl originating from either the alkalescent physiological environment or HAp itself is crucial for the development of HAp-based biomaterials. Periodical density functional theory calculations were carried out in this study to explore the interaction of the HAp (100), (010) and (001) facets with hydroxyl. Based on a comparison study of Ca-rich, PO4-rich and Ca–PO4–OH mixed surfaces, the interaction pattern, interaction energy and effect of an additional water molecule on the Ca–OH interaction were comprehensively studied. The formation of CaOH on the Ca-rich surface was energetically favored on (100) and (001), while Ca(OH)2 was energetically favored on (010). The Ca–water interaction was competitive, but had lower interaction energy than Ca–OH. Furthermore, Ca–O bonding and its influence on the OH stretching vibration were analyzed. Our calculations suggest that the hydroxyl-coated surface structure is more appropriate than the commonly used Ca-terminated surface model for studying HAp surface activity in its service environments.

中文翻译:

通过羟基磷灰石与羟基的相互作用探测羟基磷灰石的表面结构:第一性原理研究†

了解羟基磷灰石 (HAp) 表面与源自碱性生理环境或 HAp 本身的羟基的相互作用对于开发基于 HAp 的生物材料至关重要。本研究进行了周期性密度泛函理论计算,以探讨HAp(100)、(010)和(001)面与羟基的相互作用。通过对富Ca、富PO 4和Ca-PO 4 -OH混合表面的比较研究,综合研究了相互作用模式、相互作用能以及附加水分子对Ca-OH相互作用的影响。(100) 和(001) 上有利于CaOH 在富Ca 表面上的形成,而(010) 上有利于Ca(OH) 2的形成。Ca-水相互作用是竞争性的,但相互作用能低于 Ca-OH。此外,还分析了Ca-O键及其对OH伸缩振动的影响。我们的计算表明,羟基涂覆的表面结构比常用的 Ca 封端表面模型更适合研究 HAp 在其使用环境中的表面活性。
更新日期:2018-01-18
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