Author/Authors :
Lu، نويسنده , , Jing and Nagase، نويسنده , , Shigeru and Zhang، نويسنده , , Shuang and Peng، نويسنده , , Lianmao Hang، نويسنده ,
Abstract :
A new approach in each step of which the interfullerene distance is fixed and other degrees of freedom are allowed to relax is proposed to simulate the thermal-driven depolymerization process of a two-dimensional hexagonal C60 polymer. The resulting depolymerization energy barrier is significantly improved compared with the previous approach in each step of which the lattice constant is fixed while the atomic positions are relaxed.
