CNT notes


1、ab initio quantum mechanics
2、reactive empirical bond order (REBO) potentials
3、classical molecular dynamics (MD) with empirical force fields (物理相互作用)


1、Polymer wrapping of CNTs has received attention as a means of preventing the CNT from aggregating into bundles and thereby improving their dispersion into a composite matrix. Polymer wrapping of CNTs may also be a promising way for manipulating and organizing CNTs into ordered structures and even of their noncovalent functionalization.ref.1