| Sc修饰Si@Al_(12)团簇吸附CO的第一性原理研究 |
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| 引用本文： | 黄海深,杨金富,吴波,高钦翔,李平,杨秀德. Sc修饰Si@Al_(12)团簇吸附CO的第一性原理研究[J]. 原子与分子物理学报, 2018, 35(3): 435-440 |
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| 作者姓名： | 黄海深 杨金富 吴波 高钦翔 李平 杨秀德 |
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| 作者单位： | 遵义师范学院,,遵义师范学院,遵义师范学院,遵义师范学院 |
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| 基金项目： | 国家自然科学基金，贵州省科技厅项目 |
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| 摘 要： | 本文采用密度泛函理论的广义梯度近似,研究了Sc原子修饰的Si@Al_(12)团簇与CO分子之间的相互作用.结果显示:Sc原子倾向于以穴位的形式吸附于Si@Al_(12)团簇表面;Sc周围最多可以吸附7个完整CO分子,CO的平均吸附能处于0.990~1.602 eV之间;Sc Si@Al_(12)·7CO团簇中CO质量分数可达33.07%,有望作为CO气体过滤材料.
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| 关 键 词： | 密度泛函理论；电子性质；吸附能 |
| 收稿时间： | 2017-04-21 |
| 修稿时间： | 2017-06-01 |
First principle study of CO adsorption on Sc-coated Si@Al12 Cluster |
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| Huang Hai-Shen,Yang Jin-Fu,Wu Bo,Gao Qin-Xiang,Li Ping and Yang Xiu-De. First principle study of CO adsorption on Sc-coated Si@Al12 Cluster[J]. Journal of Atomic and Molecular Physics, 2018, 35(3): 435-440 |
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| Authors: | Huang Hai-Shen Yang Jin-Fu Wu Bo Gao Qin-Xiang Li Ping Yang Xiu-De |
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| Affiliation: | Zunyi Normal College,,Zunyi Normal College,Zunyi Normal College,Zunyi Normal College |
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| Abstract: | The adsorption of CO molecules on Sc-coated Si@Al12 cluster was studied using generalized gradient approximation within density functional theory. The results show that the Sc atom prefers to occupy the hollow site on Si@Al12 cluster. The Sc atom in ScSi@Al12 cluster can adsorb up to seven CO molecules with the average adsorption energies between 0.990 and 1.602 eV. The gravimetric density of CO in ScSi@Al12·7CO is up to 33.07%, indicating that the Sc-coated Si@Al12 cluster may be used as filter to eliminate the CO molecules. |
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| Keywords: | Density functional theory Electronic properties Adsorption energy |
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