The structures, electronic and magnetic properties of the FeMg_n–1O_n and Fe₂Mg_n–2O_n (n = 1–8) clusters

ABSTRACT

The structures, electronic and magnetic properties of the FeMg_n–1O_n and Fe₂Mg_n–2O_n (n = 1–8) clusters have been investigated by using first principles. For ground-state Fe₂Mg_n–2O_n clusters, they display a compromise that the Fe atoms prefer to exhibit the least coordination number and approach each other. Fe substitution can improve the structural stability of the Mg_nO_n clusters. The FeO, FeMg₄O₅, Fe₂Mg₂O₄, Fe₂Mg₅O₇ clusters show more chemical stability than the neighbors. The Fe–O bonds in the FeMg_n–1O_n and Fe₂Mg_n–2O_n clusters display covalent bond properties. For FeO, FeMgO₂, FeMg₂O₃, FeMg₄O₅, Fe₂O₂, Fe₂MgO₃ and Fe₂Mg₃O₅ clusters, the Fe atoms maintain higher spin densities while others are (almost) zero.

KEYWORDS:

• MgO clusters
• first-principles
• electronic properties
• magnetic properties

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

The authors gratefully acknowledge the financial support from the National Natural Science Foundation of China (Grant No. 51634004), Key Laboratory of Chemical Metallurgy Engineering Liaoning Province, University of Science and Technology Liaoning (grant number USTLKFSY201711).