Structural, Electronic and Adsorption Characteristics of Transition Metal doped TM@C70 Endohedral Fullerenes

Structural, electronic and adsorption characteristics of TM@C70 (TM = V, Cr, Mn, Fe, Co, Ni) endohedral fullerenes are addressed by first principles calculations, through density functional theory. A thorough analysis is conducted to explore them employing formation mechanism, adsorption energy and frontier orbitals. The essential role of each TM atom on the C70 fullerene molecule is elucidated by means of stability, charge distribution, frontier orbitals, reactivity definers, energy and induced magnetic moment. It is found that TM@C70 complexes are stable molecules. The analysis on the charge population demonstrates that the direction of charge transfer is toward the C70 cage. HOMO–LUMO energy gap modified by the TM atom is correlated to hardness, softness, electronegativity and electrophilicity index. The catalytic activity and adsorption properties of TM@C70 structures are examined through 4-nitro thiophenol. They exhibit high chemical reactivity and favorable adsorption, indicating that the TM@C70 molecules are plausible in catalytic studies.