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Probing the surface structure of hydroxyapatite through its interaction with hydroxyl: a first-principles study

机译：羟基磷灰石的相互作用探测羟基磷灰石的表面结构：第一原理研究

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摘要

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.
机译：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基于HAP的生物材料的发展至关重要。在该研究中进行了期间密度函数理论计算，探讨HAP（100），（010）和（001）刻面与羟基的相互作用。基于对富含Ca的比较研究，富含PO4和CA-PO4-OH混合表面，综合研究了额外水分子对Ca-OH相互作用的相互作用图案，相互作用能和效果。在（100）和（001）上大使CaOh形成CaOH的形成，而Ca（OH）2在（010）上有机充满青睐。 CA-水相互作用是竞争力的，但相互作用能量低于CA-OH。此外，分析了CA-O键合及其对OH拉伸振动的影响。我们的计算表明，羟基涂覆的表面结构比常用的Ca封端的表面模型更适合，用于研究其服务环境中的HAP表面活性。

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  • 来源
    《RSC Advances》 |2018年第7期|共7页
  • 作者

    Wang Xian; Zhang Li; Liu Zeyu; Zeng Qun; Jiang Gang; Yang Mingli;

  • 作者单位

    Sichuan Univ Inst Atom &

    Mol Phys Chengdu 610065 Sichuan Peoples R China;

    Sichuan Univ Inst Atom &

    Mol Phys Chengdu 610065 Sichuan Peoples R China;

    Sichuan Univ Inst Atom &

    Mol Phys Chengdu 610065 Sichuan Peoples R China;

    Sichuan Univ Inst Atom &

    Mol Phys Chengdu 610065 Sichuan Peoples R China;

    Sichuan Univ Inst Atom &

    Mol Phys Chengdu 610065 Sichuan Peoples R China;

    Sichuan Univ Inst Atom &

    Mol Phys Chengdu 610065 Sichuan Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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