Journal of Materials Science, Vol.55, No.27, 12980-12994, 2020
Electronic and optical properties of gold-doped endohedral fullerenes
Electronic and optical properties of (Au)(1 similar to 6)@C(60)complexes have been investigated by first-principle calculations. Interaction energy and charge transfer analysis show strong covalent interaction between Au clusters and C(60)cage. Magnetic moment exhibits even-odd oscillatory for (Au)(1 similar to 6)@C(60)complexes. The depletion of magnetic moments for (Au)(2,4,6)@C(60)complexes can be attributed to electron transfer. The optical spectrum exhibits strong anisotropy due to lower macroscopic symmetry for (Au)(1 similar to 6)@C(60)complexes. We find locations of all the major peaks of optical spectrum for (Au)(1 similar to 6)@C(60)complexes are red-shifted. The embedding of Au clusters induces some new peaks of optical spectrum in near-infrared region. The amplitude of optical spectrum for C(60)cage gradually decreases while the intensity of optical spectrum for (Au)(1 similar to 6)@C(60)complexes gradually increases in the ultraviolet region when the number of Au atoms increases. The intensity of optical spectrum peaks at ultraviolet region gets enhanced due to strong interaction between Au clusters and C(60)cage. [GRAPHICS]