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Ground State Structures, Electronic and Magnetic Properties of Sc n Fe ( n =2–10) Clusters
Author(s) -
Yao Jiangang,
Xu Bin,
Wang Yuanxu
Publication year - 2012
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.201100241
Subject(s) - chemistry , scandium , magnetic moment , atom (system on chip) , octahedron , antiferromagnetism , ground state , crystallography , doping , band gap , atomic physics , condensed matter physics , crystal structure , inorganic chemistry , physics , computer science , embedded system
The authors predict that the magnetic moment of the scandium clusters can not be efficiently enhanced with the encapsulation of Fe atom, which is different from previous works with Fe atom doped in B n , Si n , and Ge n clusters. It was found that starting from n =6, the growth patterns of the ground state structures of the Sc n Fe clusters are dominated by the octahedron structures with Fe atom falling into the center of the host framework. The calculated results manifest that doping of the Fe atom contributes to strengthening the stabilities of the scandium framework. Maximum peaks are observed for clusters of n =3, 6 and 8 on the size dependence of the second‐order energy differences, implying that these clusters possess relatively higher stability. The HOMO‐LUMO gap of the Sc n Fe clusters exhibits an oscillational odd‐even character with the local peaks of n =4, 6 and 8. Especially, there is the largest oscillation of the gap with n =4 and 5. Additionally, the doped Fe atom exhibits the antiferromagnetic alignment at n =4, 5, 7 and 9. Also, the quench of the magnetic moments as n =6, 8 and 10 may be ascribed to the model of close‐shell electrons.