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针对碳富勒烯制备过程中普遍存在的碳原子团簇与碳原子团簇的相撞、聚合与生长现象,采用分子动力学与量子力学相结合的方法,对C_(20)富勒烯分子之间碰撞后的聚合与分裂过程进行了理论模拟。模拟结果表明,(1)当碰撞速度较小时,分子间发生弹性碰撞;当碰撞速度较高时,分子间发生聚合;当碰撞速度非常高时,分子间碰撞后发生分裂。(2)C_(20)分子碰撞后的聚合与分裂行为,不仅与分子之间的初始碰撞速度有关,而且还与分子的碰撞形式有关。
Aiming at the collisions, polymerization and growth phenomena of carbon atom cluster and carbon atom cluster which are ubiquitous in the preparation of carbon fullerenes, molecular dynamics and quantum mechanics are used to analyze the collision between C 20 fullerene molecules After the collision polymerization and splitting process of theoretical simulation. The simulation results show that: (1) When the collision speed is small, the molecules collide elastically; when the collision speed is high, the molecules polymerize; when the collision speed is very high, the molecules break apart after the collision. (2) The polymerization and cleavage behavior of C20 molecules after collision are not only related to the initial collision speed between molecules, but also to the molecular collision modes.