| 铁钴双核羰基簇合物结构的密度泛函理论研究 |
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| 引用本文： | 冷艳丽,张建辉,王环江,慕红梅,成莉燕,李东东.铁钴双核羰基簇合物结构的密度泛函理论研究[J].原子与分子物理学报,2021,38(4):041005. |
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| 作者姓名： | 冷艳丽 张建辉 王环江 慕红梅 成莉燕 李东东 |
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| 作者单位： | 贵州民族大学 化学工程学院,贵州民族大学 化学工程学院,贵州民族大学 化学工程学院,兰州资源环境职业技术学院 环境与化工学院,兰州资源环境职业技术学院 环境与化工学院 |
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| 基金项目： | 高等学校优秀青年教师教学、科研奖励基金,省市自然科学基金 |
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| 摘 要： | 采用密度泛函理论BPW91方法在6-311+G(d,p)基组水平上,对Fe_2、Co_2和FeCo团簇吸附CO过程中可能的几何结构和电子态进行了系统研究.结果表明:三种双原子团簇饱和吸附CO分子数分别为9、8、8,吸附的规律各不相同,簇合物的基态均随着吸附CO分子数的增加而减小.吸附过程中金属原子满足18电子规则对CO吸附位置的起主要决定作用,相同的CO数目而言,FeCo的吸附能总体介于Fe_2和Co_2之间.
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| 关 键 词： | 密度泛函理论 FeCo双核团簇 羰基配合物 吸附能 |
| 收稿时间： | 2020/6/22 0:00:00 |
| 修稿时间： | 2020/7/18 0:00:00 |
DFT study on the structures of FeCo binuclear carbonyl cluster |
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| Leng Yan-Li,Zhang Jian-Hui,Wang Huan-Jiang,Mu Hong-Mei,Cheng Li-Yan and Li Dong-Dong.DFT study on the structures of FeCo binuclear carbonyl cluster[J].Journal of Atomic and Molecular Physics,2021,38(4):041005. |
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| Authors: | Leng Yan-Li Zhang Jian-Hui Wang Huan-Jiang Mu Hong-Mei Cheng Li-Yan and Li Dong-Dong |
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| Abstract: | The geometries and electronic states of Fe2, Co2 and FeCo binuclear carbonyl clusters have been investigated by using the BPW91 of density functional theory, with the 6-311+G(d,p) basis set employed for all atoms. The calculation results indicate that the saturated adsorption amount of the three clusters are 9, 8, and 8, respectively. The clusters have the different rules for the adsorption process, nevertheless, have the same rule for the decrease of spin multiplicity along the reaction path. According to the adsorption of CO on the cluster, we find out that CO prefers to form a specific structure, which follows the 18-electron rule on this side. Furthermore, by analyzing the adsorption energy around three clusters, it can be seen that the FeCo has the middle amount between the Fe2 and Co2. |
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| Keywords: | Density functional theory Iron-cobalt binuclear cluster Carbonyl complex Adsorption energy |
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