Structural, electronic and magnetic properties of C59Ir, C58Ir2, and C69Ir heterofullerene nano-cages: first principles study
- First Online:
- Cite this article as:
- Bezi Javan, M. & Ebrahimi, S. Appl. Phys. A (2014) 114: 529. doi:10.1007/s00339-013-7606-6
We studied the structural, electronic, and magnetic properties of C59Ir, C58Ir2, and C69Ir heterofullerenes by employing density functional theory and the generalized gradient approximation. There are six distinct isomers of C58Ir2 with high probability to form stable structures. The most stable structure of the C69Ir heterofullerene was investigated by comparing the iridium binding energies at the different atomic sites on the D5h C70 cage. There is a strong hybridization between the atomic orbitals of the iridium and those of the carbon atoms, leading to the spin quenching of the iridium atoms in the most stable C58Ir2 heterofullerene.