Title of article
A new approach to simulate the depolymerization process of a two-dimensional hexagonal C60 polymer
Author/Authors
Lu، نويسنده , , Jing and Nagase، نويسنده , , Shigeru and Zhang، نويسنده , , Shuang and Peng، نويسنده , , Lianmao Hang، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2004
Pages
3
From page
486
To page
488
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.
Journal title
Chemical Physics Letters
Serial Year
2004
Journal title
Chemical Physics Letters
Record number
1913262
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