The structures, electronic and magnetic properties of the FeMgn-1On and Fe2Mgn-2On (n=1-8) clusters

The structures, electronic and magnetic properties of the FeMgn-1On and Fe2Mgn-2On (n = 1-8) clusters have been investigated by using first principles. For ground-state Fe2Mgn-2On 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 MgnOn clusters. The FeO, FeMg4O5, Fe2Mg2O4, Fe2Mg5O7 clusters show more chemical stability than the neighbors. The Fe-O bonds in the FeMgn-1On and Fe2Mgn-2On 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.

Automated summary

The structures, electronic and magnetic properties of FeMgn-1On and Fe2Mgn-2On (n = 1-8) clusters were investigated using first principles. It was found that Fe substitution can enhance the structural stability of MgnOn clusters, with FeO, FeMg4O5, Fe2Mg2O4, and Fe2Mg5O7 clusters showing higher chemical stability. Fe-O bonds in these clusters exhibit covalent properties.