六角氮化硼层间结合能的计算

Calculation of the Interplanar Binding Energy of Graphite-like Boron Nitride

本文利用Lennard-Jones势和库仑势计算了不同尺寸的hBN和rBN片的层间结合能,得出了hBN向rBN转变要跨越的势垒以及E_f(rBN)<E_f(hBN),E_c(hBN)<0,E_c(rBN)>0等结果。

The Lennard-Jones and coulomb potentials were used for the calculation of interplannat binding energies of hBN and rBN sheets with different sizes. The results show that the transition from hBN to rBN will run over potential barrier and E_f(rBN)<E_f(hBN), E_c(hBN)<0 and E_c(rBN)>0.