...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal of Applied Crystallography >First-principles study of structural and surface properties of (001) and (010) surfaces of hydroxylapatite and carbonated hydroxylapatite
【24h】

First-principles study of structural and surface properties of (001) and (010) surfaces of hydroxylapatite and carbonated hydroxylapatite

机译：羟基磷灰石和碳酸羟基磷灰石（001）和（010）表面的结构和表面性质的第一性原理研究

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Since it was first discovered that the main component of the mineral phase of bone, dentine and enamel is made from non-stoichiometric hydroxylapatite [Ca-10(PO4)(6)(OH)(2); OHAp], many successful efforts have been made to characterize its structure physico-chemically and to use it as a biomaterial for tissue repair and reconstruction. For the latter, it has been suggested that the biomimetic features of OHAp can be improved by vacancies and ionic substitutions, as typically found in natural bone tissues. In the present work, this line of thought has been followed, and the structural and electrostatic potential features of the (001) and (010) surfaces of OHAp and defective type A, type B and type AB carbonated hydroxylapatite (COHAp) have been studied using ab initio quantum mechanics at the DFT/B3LYP level. The results are in good agreement with previous experimental and preliminary theoretical work. They provide a deep analysis of the modulation of OHAp features caused by carbonate substitutions, and extend the current knowledge of the structural and surface properties of apatites.
机译：自从首次发现骨，牙本质和牙釉质的矿物相的主要成分是由非化学计量的羟基磷灰石[Ca-10（PO4）（6）（OH）（2）; [OHAp]，已经进行了许多成功的努力，以物理化学方式表征其结构并将其用作组织修复和重建的生物材料。对于后者，已经建议可以通过空位和离子取代来改善OHAp的仿生特征，如天然骨组织中通常发现的那样。在本工作中，遵循了这一思路，并且研究了OHAp（001）和（010）表面以及缺陷A型，B型和AB型碳酸羟基磷灰石（COHAp）的结构和静电势特征在DFT / B3LYP级别使用从头算量子力学。结果与先前的实验和初步理论工作吻合良好。他们对由碳酸盐取代引起的OHAp特征的调节提供了深入的分析，并扩展了磷灰石结构和表面特性的现有知识。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号