碰撞C_(20)-C_(20)富勒烯分子的聚合与分裂

Coalescence and fragmentation after collision of C_(20)-C_(20) fullerence molecules

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。

By use of the QM (quantum mechanics)/MD (molecular dynamics) method, the coalescence and fragmentation about collision of C_(20)-C_(20) fullerence molecules are simulated. The simulations show that: (1)The behaviors of collision between C_(20) molecules are correlative to not only initial collision velocity V_0 but also collision form. (2) When the initial collision velocity V_0 < the certainVe, elastic collision between two C,o molecules happens. When Vo > the certain V, fragmentation happens after the collision. WhenV_e < V_0 < V_c , two C_(20) molecules combine into a new C_(40) molecule after the collision.