科研之友
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摘要
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 C-60 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.
- 出版日期2004-11-11
- 单位北京大学
