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化学学报
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化学学报 ›› 1999, Vol. 57 ›› Issue (2): 143-148. 上一篇    下一篇

研究论文

Ca2B2O5的电子结构和能带结构

林奇生;程文旦;陈久桐;龙德良;郑发鲲;黄锦顺   

  1. 中国科学院福建物质结构研究所结构化学国家重点实验室.福州(350002)
  • 发布日期:1999-02-15

The electronic energy band structures of pyroborate calcium

Lin Qisheng;Cheng Wendan;Chen Jiutong;Long Deliang;Zheng Fakun;Huang Jinshun   

  1. .Fuzhou(350002)
  • Published:1999-02-15

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991

被引次数

2

合成了标题化合物,在已测晶体结构的基础上,利用含组态作用的INDO/S方法计算了其他电子能带结构;利用态求和方法计算了微结构分子的线性极化率及其晶体的平均折射率。分析结果表明,价带主要由B^3^+和O^2^-离子的价轨道的贡献,导带底部主要由Ca^2^+离子轨道的贡献,从O^2^-离子到Ca^2^+离子的电荷转移对线性极化率起主要贡献。

关键词: 硼酸盐, 电子结构, 能带结构, 钙化合物, 电荷转移

The title compound has been synthesized. On the basis of the determined single-crystal structure data of this compound, the electronic structures are calculated using the INDO/S method with configuration interactions, following combination with the sum-over- state method. The linear polarizability of micro-species Ca2B2O5 is obtained, and the average refractive index is estimated for bulk Ca2B2O5. It is shown that the valence band has the contributions from the 2p orbitals of B and O atoms, while the low edge of conduction band has the main contributions from the Ca atoms, and the charge transfers from the oxygen atomic orbital to calcium atomic orbital make the significant contributions to the polarizability.

Key words: BORATES, ELECTRONIC STRUCTURE, BAND STRUCTURES, CALCIUM COMPOUDS, CHARGE TRANSFER

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