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用电子-晶格耦合的紧束缚模型和求解实时牛顿动力学方程的方法研究了C60受光激发后的动力学过程,得到了受光激发后C60分子的能量,键结构和电子状态的动态演化,结果表明光激发C60分子演化成环状双极化子激子。该计算结果与中性富勒烯材料的荧光实验所得出的结论一致。The dynamical process of optical-excited C60 is studied by using the tight-binding model of electron-lattice coupling and solving the real-time Newton dynamical equation. The dynamical evolutions of energy, bond structure and electron states are obtained. The theory shows that the moleule of optical excited C60 turns into a ring-bipolaron-exciton which is consistent with the self-trapped polaron exciton observed in the luminescence experiment of neutral C60.
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