...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Applied Magnetic Resonance >Calcium Phosphates and Hydroxyapatite: Solid-State NMR Experiments and First-Principles Calculations
【24h】

Calcium Phosphates and Hydroxyapatite: Solid-State NMR Experiments and First-Principles Calculations

机译：磷酸钙和羟基磷灰石：固态NMR实验和第一性原理计算

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

Various calcium phosphates and hydroxyapatite (HAp) have been fully characterized by one- and two-dimensional solid-state nuclear magnetic resonance (NMR) experiments and first principles calculations of NMR parameters, such as chemical shift anisotropy (CSA) and electric field gradient tensors for all nuclei Such compounds act as useful biocompatible materials, Ihe projector augmented wave (PAW) and gauge including PAW methods allowed the complete assignment of spectra, including 'H magic-angle spinning (MAS) spectra foi which ultimate resolution is not attained experimentally 'H CSA tensors and orientation of the principal axes systems have been also discussed "O parameters have been calculated for a large variety of oxo-bridges and terminal oxygen atoms, including P-O-Si fragments characteristic for silicophosphate phases The (Siso, CQ) sets of values allowed the clear distinction between the various oxygen atoms in a calculated "O 3-quan-tum MAS experiment Such an approach should be of great help for the description of interfaces in complex materials, in terms of structure and chemical composition.
机译：一维和二维固态核磁共振（NMR）实验以及NMR参数（例如化学位移各向异性（CSA）和电场梯度张量）的第一性原理计算已充分表征了各种磷酸钙和羟基磷灰石（HAp）对于所有核，此类化合物均可用作有用的生物相容性材料，例如，投影仪增强波（PAW）和包括PAW方法的量规可对光谱进行完全分配，包括“无法通过实验获得最终分辨率的H幻角旋转（MAS）光谱”还讨论了H CSA张量和主轴系统的方向“已为多种羰基桥和末端氧原子计算了O参数，包括硅磷酸盐相特有的PO-Si片段。值可在计算出的“ O 3-量子-MAS实验”中清楚地区分各种氧原子。这种方法应e在结构和化学成分方面对描述复杂材料的界面有很大帮助。

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