摘要
用密度泛函理论中的B3LYP方法计算了原子数从2至6的FeSi团簇的结构、磁性和化学性质.对于每一个特定大小的团簇都在不同的自旋多重度下进行了优化,得到能量最低的结构.同时计算了和能量最低的团簇所对应的阴离子和阳离子的团簇,对于阴阳离子团簇同样在不同的自旋多重度下进行了计算.计算了团簇的亲和能、电离能、能隙以及磁性.团簇的主要性质取决于Fe-Fe相互作用,与Fe-Si和Si-Si相互作用联系不大.在团簇里发现Fe原子聚集现象.对于特定大小的团簇,磁矩随着Fe原子的增加而增加,每增加一个Fe原子,团簇的磁矩增加4μB,磁矩主要由Fe原子的d轨道贡献.分子硬度η正比于电离能(IP)而和团簇大小无关.
The structural,magnetic,and chemical properties of Fe-Si clusters with two to six atoms are studied by using the density functional theory at the B3LYP level.The structural optimization is calculated at different multiplicity in order to get the stable structure.The cationic cluster and anionic cluster corresponding to the stable structure are computed at the same level.The clusters behavior is basically governed by the Fe-Fe interaction and to a lesser extent by the Fe-Si and Si-Si interactions.A tendency for Fe-clumping is observed.The affinity,ionization potential,chemical potential,HOMO-LUMO gap,and magnetic moment are studied.For a given cluster size,magnetic moments increase with mostly by 4μB per Fe–substitution coming from the iron d-states.The molecular hardness(η)is directly proportional to ionic potential,which is independent of the size of cluster.
作者
余仕问
郑绍聪
YU Shiwen;ZHEN Shaocong(School of Chemistry and Environmental Science,Qujing Normal University,Qujing Yunnan 655011,P.R.China)
出处
《曲靖师范学院学报》
2020年第6期15-26,共12页
Journal of Qujing Normal University
基金
云南省教育厅科学研究基金项目“α型(磷)石膏机喷粉应用研究”(2019J0604).
关键词
Fe-Si团簇
结构
磁矩
电子结构
Fe-Si clusters
structure
magnetic moment
electrical structure
