...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >CO3~(2-) Mobility in Carbonate Apatite As Revealed by Density Functional Modeling
【24h】

CO3~(2-) Mobility in Carbonate Apatite As Revealed by Density Functional Modeling

机译：密度泛函模型揭示碳酸盐磷灰石中CO3〜（2-）的迁移

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

Carbonate apatite is a material of the utmost importance as it represents the inorganic fraction of biological hard tissues in bones and teeth. Here we study the static and dynamic features of CO3~(2-) ion in the apatitic channel of carbonate apatite (A- type substitution), by applying both static and dynamic quantum mechanical calculations based on density functional methods with B3LYP-D~* and PBE functionals. The static calculations reveal a number of almost energetically equivalent carbonate configurations in the channel, leading to cell parameters compatible with the P3 space group assigned by the experimental X-ray structure determination. Ab initio isothermal-isobaric molecular dynamics simulations provide insights on the CO3~(2-) mobility, showing that at the temperature of the experimental structural determination the CO3~(2-) moiety undergoes a dynamic disorder, as the carbonate group is almost free to move within the apatitic channel enhancing its exchangeability with other anions.
机译：碳酸盐磷灰石是最重要的材料，因为它代表了骨骼和牙齿中生物硬组织的无机成分。在这里，我们通过使用基于密度泛函方法的B3LYP-D〜*应用静态和动态量子力学计算，研究了碳酸盐磷灰石磷灰石通道（A型替代）中CO3〜（2-）离子的静态和动态特征。和PBE功能。静态计算揭示了通道中许多几乎等效的碳酸盐构型，从而导致细胞参数与实验X射线结构确定所分配的P3空间群兼容。从头开始的等温-等压分子动力学模拟提供了关于CO3〜（2-）迁移率的见解，表明在实验结构确定的温度下，CO3〜（2-）部分经历了动态紊乱，因为碳酸酯基团几乎没有在apatitic通道内移动以增强其与其他阴离子的互换性。

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