基于含时密度泛函理论，研究了C60富勒烯二聚物的等离激元激发。当两个C60分子靠近，分子之间的间隙较大，通过电容性相互作用时，二聚物的低能等离激元共振模式随着间隙的减小发生红移。进一步减小间隙时，由于电子的隧穿， C60富勒烯二聚物的等离激元共振模式发生了改变，长程电荷转移激发模式形成。与金属纳米结构二聚物不同，当再继续减小间隙时，长程电荷转移激发模式没有发生蓝移，而是继续红移。在可见光范围内， C60富勒烯二聚物有很强的吸收光谱。%Plasmon resonances in C60 fullerene dimers are investigated using time-dependent density functional theory. Owing to larger separation between molecules, there exist capacitive coupling plasmon modes in fullerene dimers. With the decrease of the gap distance, low-energy capacitive coupling plasmon modes show red shift. When the gap distance further decreases, because of the electrons tunneling across the dimer junction, plasmon resonance modes of C60 fullerene dimers are significantly modified, and the charge transfer plasmon modes occur. C60 fullerene dimer is different from metallic nanostructures dimmer. As the gap distance is again reduced, the charge transfer plasmon modes are not blue-shifted, but they are further red-shifted. In the range of the visible spectrum, C60 fullerene dimmers have strong absorption peaks.
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