Abstract

Electronic and optical properties of (Au)1~6@C60 complexes have been investigated by first-principle calculations. Interaction energy and charge transfer analysis show strong covalent interaction between Au clusters and C60 cage. Magnetic moment exhibits even–odd oscillatory for (Au)1~6@C60 complexes. The depletion of magnetic moments for (Au)2,4,6@C60 complexes can be attributed to electron transfer. The optical spectrum exhibits strong anisotropy due to lower macroscopic symmetry for (Au)1~6@C60 complexes. We find locations of all the major peaks of optical spectrum for (Au)1~6@C60 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 C60 cage gradually decreases while the intensity of optical spectrum for (Au)1~6@C60 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 C60 cage.

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