| 分子模拟研究过渡金属锰(Ⅱ)取代的磷酸铝MnAPO-14 |
| Molecular Simulation of Mn(Ⅱ)-substituted Aluminophosphate MnAPO-14 |
|
| 摘要: |
| 关键词: 分子模拟 微孔磷酸铝 锰取代 主-客体作用 |
| 基金项目: |
| Abstract: The structure of manganese(Ⅱ)-substituted aluminophosphate MnAPO-14 with AFN zeotype has been investigated by computational simulation in Cerius2 package. Starting from reported structure of MnAPO-14, total 28 theoretical models of Mn-substituted AFN have been built and optimized to obtain their stable conformation. In terms of the host-guest non-bonding interaction and the framework energies, the Mn(Ⅱ)-substituted sites and the bonded sites of two H2O molecules can be well predicted for MnAPO-14. The simulated structure is in good agreement with that of experimental MnAPO-14. Calculation results suggest that the replacement site of Al by Mn(Ⅱ) atom in AFN is dramatically effected by the guest molecules of organic templating resided in the channels, which is corresponding to the host-guest charge-density matching principle. This work will be helpful for the better understanding the structures of metal-substituted microporous materials. |
| Keywords: computational simulation AFN Manganese(Ⅱ)-substitution Host-guest interaction |
| 投稿时间：2004-10-10 修订日期：2005-01-06 |
| 摘要点击次数: 1020 |
| 全文下载次数: 1282 |
| 李激扬,于吉红,徐如人.分子模拟研究过渡金属锰(Ⅱ)取代的磷酸铝MnAPO-14[J].无机化学学报,2005,21(6):889-892. |
| 查看全文 查看/发表评论 下载PDF阅读器 |
| Support information: |
|
|
|
|
|
|
