Formation and electronic structure of C_(20) fullerene transition metal clusters

摘要

Using density functional theory, the structure and electronic properties of TM@C_(20) (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) complexes were investigated. The study revealed that the doping processes of Sc, Ti, V, Cr, Mn, and Fe atoms at the center of C_(20) fullerene are exothermic and those of Co, Ni, Cu, and Zn atoms are endothermic. In addition, the endohedral complexation with Sc, Ti, V, Cr, Mn, and Fe atoms significantly influence the electronic properties of the C_(20) clusters. The calculated vibrational frequencies for the Ti, V, and Mn complexes were positive, confirming the complexes are stable and can stabilize the unstable C_(20) fullerene with I_h symmetry. The present results reveal details for the synthesis and structuring of C_(20) fullerene doped with Ti, V, and Mn and serves for the further developments of C_(20)-based particles to generate new hybrid compounds.