...
  • 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 >Glycine Adsorption at Nonstoichiometric (010) Hydroxyapatite Surfaces: A B3LYP Study
【24h】

Glycine Adsorption at Nonstoichiometric (010) Hydroxyapatite Surfaces: A B3LYP Study

机译：非化学计量（010）羟基磷灰石表面上甘氨酸的吸附：B3LYP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

The adsorption of glycine on the Ca-rich and P-rich HA(010) nonstoichiometric surfaces has been studied at B3LYP level using a polarized triple-C basis set within periodic boundary conditions. Although the Ca-rich and P-rich HA(010) nonstoichiometric surfaces exhibit different terminations, giving rise to different electrostatic features in the adsorption regions, glycine preferentially adsorbs as a zwitterion on both surfaces. When adsorbed in a canonical form, the proton of the COOH group is always transferred to the HA(010) surface except for one case, which, in turn, is also the least stable one. Glycine adsorbs by favorable electrostatic interactions between COO~-/Ca~(2+) and NH3~+/PO4~(2-) species, while dispersion interactions play a minor role. The harmonic B3LYP vibrational spectrum is in very good agreement with the experimental one and, when merged with contributions due to glycine adsorbed on stoichiometric HA(010) surfaces, allows one to explain the origin of the "squat shape" of the COO~- stretching band centered at about 1600 cm"'. The comparison also highlights that the Ca-rich rather than the P-rich termination, is the most suitable to explain subtle features of the experimental spectrum.
机译：甘氨酸在富Ca和富P的HA（010）非化学计量表面上的吸附已在B3LYP水平上使用极化的Triple-C基础在周期性边界条件下进行了研究。尽管富含Ca和富含P的HA（010）非化学计量表面表现出不同的末端，从而在吸附区域中产生了不同的静电特征，但是甘氨酸优先以两性离子的形式吸附在两个表面上。当以规范形式吸附时，COOH基团的质子总是转移到HA（010）表面，除了一种情况外，后者也是最不稳定的一种情况。甘氨酸通过COO〜-/ Ca〜（2+）与NH3〜+ / PO4〜（2-）物种之间的良好静电相互作用而吸附，而分散相互作用仅起较小作用。谐波B3LYP振动光谱与实验振动光谱非常吻合，当与甘氨酸吸附在化学计量HA（010）表面上的贡献合并时，可以解释COO拉伸的“下蹲形状”的起源谱带中心大约在1600 cm“'。比较还强调了，富含Ca而不是富含P的末端最适合解释实验光谱的细微特征。

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