Structures, electronic and magnetic properties of the FexNy (x = 1–4, y = 1–4) adsorbed graphene.

The structures, electronic and magnetic properties of the FexNy (x = 1–4, y = 1–4) molecules adsorbed graphene have been investigated by using first-principles. The results show that Fe atoms of the FexNy molecules prefer to approach the center of hexagonal ring of the C66H22 clusters and N atoms tend to form N2 structure. The FeNyC66H22 clusters are more structurally stable than corresponding FexNC66H22 clusters. FexNy molecules can improve the chemical activity of the C66H22 clusters. The C66H22 clusters can increase the chemical activity of the FexNy molecules except for the Fe2N and Fe4N molecules. The FexN fragments rather than the FeNy fragments lose more electrons to the C66H22 clusters. Spin densities of the FexNy fragments of the FexNyC66H22 clusters degenerate to zero. [ABSTRACT FROM AUTHOR]