Structural, electronic and magnetic properties of Fen@C60 and Fen@C80 (n=2–7) endohedral metallofullerene nano-cages: First principles study

• Published in: Journal of magnetism and magnetic materials 2012-01, Vol.324 (1), p.52-59
• Main Authors: Bezi Javan, M., Tajabor, N.
• Format: Article
• Language: English
• Subjects: Binding energy; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Cross-disciplinary physics: materials science; rheology; Electron density of states and band structure of crystalline solids; Electron states; Endohedral metallofullerene; Exact sciences and technology; Fullerenes and related materials; diamonds, graphite; Fullerenes and related materials; intercalation compounds; Magnetic moment; Materials science; Methods of electronic structure calculations; Physics; Specific materials
• ISSN: 0304-8853
• DOI: 10.1016/j.jmmm.2011.07.034

We studied the structural, electronic and magnetic properties of small Fen clusters (n=2–7) endohedrally doped in icosahedral C60 and C80 fullerenes using first principles calculations based on the density functional theory. It is found that the encapsulated Fen clusters inside icosahedral C80 are energetically favorable while Fen@C60 metallofullerene nano-cages are not. The binding energies of the Fen encapsulated in C60 are positive and increase with the number of iron atoms (n) while those of the Fen@C80 are negative and their absolute values increase up to n=6. The encapsulation does not significantly change the enclosed cluster structure, but the total magnetic moment of the larger clusters reduces due to a stronger Fe–C hybridization. ► Encapsulated Fen clusters inside C80 cage are energetically favorable while Fen@C60 nano-cages are not. ► Encapsulation does not significantly change the enclosed cluster structure. ► Total magnetic moment of the larger clusters reduces due to a stronger Fe–C hybridization.