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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.
Based on the time-dependent density functional theory, the plasmon excitation of C60 fullerene dimer was studied. When two C60 molecules are close and the gap between molecules is larger, through the capacitive interaction, the dimeric The low-energy plasmon resonance mode shifts red with the decrease of the gap, and when the gap is further reduced, the plasmon resonance mode of the C60 fullerene dimer changes due to electron tunneling. The long-range charge transfer Excitation Mode Formation Unlike metal nanostructured dimers, the long-range charge-transfer excitation mode does not blue-shift but continues to red-shift when the gap is further reduced. In the visible range, C60 fullerene dimer has Strong absorption spectrum.