Structures, stability, magnetic moments and growth strategies of the FenN (n=1-7) clusters: All-electron density functional theory calculations

The geometries, electronic properties, magnetic moments and growth strategies of the FenN (n = 1-7) clusters are investigated using all-electron density functional theory. The results show that N doping significantly distorts the Fen clusters. Fe4N and Fe6N clusters are more stable structures than other considered FenN clusters. Local peaks of HOMO-LUMO gap curve are found at n = 3, 7, implying that the chemical stability of the Fe3N and Fe7N clusters is higher. Fe2N, Fe4N and Fe6N clusters have larger magnetic moments compared to other considered FenN (n = 1-7) clusters. It can be seen that the Fe-5 clusters are easier to adsorb a Fe atom while the Fe-4 clusters are easier to adsorb a N atom. The considered FemN clusters prefer to adsorb a Fe atom and larger FemN clusters are easier to grow. (C) 2016 Elsevier B.V. All rights reserved.