| 无机晶体中Zr4+电荷迁移能与基质平均能隙关系 |
| Relation between Zr4+ Charge Transfer Energy and Average Energy Gap of Host in Inorganic Compounds |
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| 摘要: |
| 关键词: 电荷迁移能 化学键 能隙 |
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| Abstract: The average energy gap Eg of the chemical bond is calculated in 11 zirconium compounds based on the dielectric theory of chemical bond for complex structure crystals. The correlation between Eg and charge transfer energy ECT of O2--Zr4+ is established and discussed. The results show that the CT energy increases linearly with increasing of the average energy gap Eg. The linear empirical formula is obtained. The calculated results is in good agreement with the experimental values, the maximal error is 0.081 eV, and the relative deviation is only 1.25%. The trend of charge transfer energy in different host is well illustrated in this work and a new approach for assigning and predicting the position of charge transfer band is established. |
| Keywords: charge transfer energy chemical bond energy gap Zr |
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| 摘要点击次数: 1377 |
| 全文下载次数: 1909 |
| 孙 强,师进生.无机晶体中Zr4+电荷迁移能与基质平均能隙关系[J].无机化学学报,2009,25(10):1873-1876. |
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