Characterization of electronic structure and bonding in hydroxyapatite: Zn substitution for Ca
Characterization of electronic structure and bonding in hydroxyapatite: Zn substitution for Ca
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DOI：
10.1080/01418610208235744
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发表时间：
2002-07
期刊：
影响因子：
--
通讯作者：
J. Terra;M. Jiang;D. Ellis
中科院分区：
文献类型：
--
作者：
J. Terra;M. Jiang;D. Ellis
摘要采用第一性原理自洽嵌入团簇密度泛函方法研究了理想羟基磷灰石的电子结构、成键以及Zn ~（2+）对Ca ~（2+）的取代。进行了原子模拟，以获得与四倍，五倍和六倍锌网站的局部几何形状和晶格应变的估计。Mulliken人口分析的密度和键分布以及静电势图和近似锌K-边吸收光谱被用来表征这种骨模拟材料。
Abstract First-principles self-consistent embedded-cluster density functional calculations were performed to investigate the electronic structure and bonding of ideal hydroxyapatite and the substitution of Ca by Zn2+. Atomistic simulations were carried out to obtain estimates of local geometry and lattice strain associated with fourfold, fivefold and sixfold Zn sites. Mulliken population analysis of density and bond distributions as well as electrostatic potential maps and approximate Zn K-edge absorption spectra were utilized to characterize this bone analogue material.