[5,5]富勒管C_(80)-D_(5d)(1)生长机制的密度泛函理论研究

A density functional theory study of the formation mechanism of[5,5]fullertubes C_(80)-D_(5 d)(1)

采用密度泛函理论(DFT)计算模拟了从符合独立五元环规则(IPR)C_(70)-D_(5h)(1)富勒烯出发,经历C_(2)插入反应生成C_(80)-D_(5d)(1)的过程.计算结果揭示了这样自下而上的七元环路线是动力学有利的路径,它仅通过Endo-Kroto C_(2)插入,避免了高能垒的斯通-威尔士转变.该研究为理解富勒管和纳米管的生成提供了新的思路.

A complete C_(2)addition heptagon road is proposed to elucidate the formation of fullertubes C_(80)-D_(5d)(1).Density functional theory(DFT)calculations were performed to simulate the heptagon growth road from isolated pentagon rule(IPR)C_(70)-D_(5h)(1)to C_(80)-D_(5d)(1).The calculated results show that the bottom-up heptagon growth road is kinetically favorable,as it only uses Endo-Kroto C_(2)insertion and avoids high-barrier Stone-Wales transformation(SWT).This proposed mechanism could be applied to elucidate the formation of various types of fullertubes and nanotubes.