摘要
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.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2005年第2期133-137,共5页
Computers and Applied Chemistry
关键词
C20富勒烯
碰撞
分子动力学
量子力学
C_(20) fullerence
collision
quantum mechanics
molecular dynamics