摘要
通过密度泛函理论计算来研究原子尺度羟基磷灰石晶体结构和电子结构.结果表明,羟基磷灰石为P63空间群六方单胞,点阵参数为a=0.9302nm、b=0.9303nm、c=0.6770nm,α=90°、β=90°、γ=120°.单胞总态密度主要是由各原子s,p,d电子态组成,费米能级主要是氧的2p4轨道的贡献,表明单胞结构中氧的2p电子最活泼.将优化后结构的衍射图谱和实验衍射图谱进行了比较,匹配较好.
Crystal structure of atomic - scale hydroxyapatite and electronic structure is characterized by means of Density Functional Calculation. The results show that hydroxyapatite is P63 space group for the six - party cell. Lat- tice parameters are a=0.9302nm、b=0.9303nm、c=0.6770nm,α=90°、β=90° and γ=120°. Total density of states is mainly composed of atomic s, p, d states and fermi level is mainly contributed by oxygen 2p4 orbit. The results also show that the oxygen 2p electron is the liveliest in a single cell. Comparing the optimized diffraction pattem with experimental one, they are well- matched.
出处
《佳木斯大学学报（自然科学版）》
CAS
2009年第4期559-562,共4页
Journal of Jiamusi University：Natural Science Edition
基金
黑龙江省教育厅科学技术研究项目(11541350)
佳木斯大学生物医学材料省重点实验室开放课题
关键词
羟基磷灰石
密度泛函理论
态密度
hydroxyapatite
density functional theory
density of states
