Nonlinear optical and electronic properties of Cr-, Ni-, and Ti- substituted C20 fullerenes: A quantum-chemical study

Abstract

Density functional theory calculations have been performed for structures, electronic and non-linear optical properties of C20 fullerene and transition metals (chromium, nickel, and titanium) doped fullerene. The NBO charge distribution analysis reveals that doping with transition metal alters the charge distribution of C20 fullerene. The changes are more pronounced on doping with Ti followed by Cr and Ni, respectively. The dipole moment for TiC19 is higher than Cr C19 and NiC19 and it decreases monotonically across the period. The first hyperpolarizability of C20 fullerene is remarkably increased by transition metal doping. The first hyperpolarizability of Ti C19 is 2.5×103, three orders of magnitude higher than that of pure fullerene. The density of states (DOS), and frontier molecular orbital analyses confirm significant orbital hybridization upon metal doping in C20 fullerene, which suggest potential application of new clusters which may be important for the future development of fullerene-based nanodevices.