parameters for graphene nanoribbons annealed by hydrogen

From: ع (he.yuhui.ime_at_gmail.com)
Date: Tue Jun 29 2010 - 03:09:15 CDT

Dear all,

     Recently I am doing research on graphene nanoribbons annealed by
hydrogen. There are bonds between hydrogen atoms and carbon atoms at the
edges of graphene nanoribbons. Now I hope to do MD simulation. How can I
find charge distributions on each atom, and the associated force parameters?
     ps: the configuration of hydrogen bonds is somewhat like that of
benzene.

    Thanks and Best wishes!

Yuhui

-- 
Ph. D Yuhui He (ع)
Inst. Microelectronics, Chinese Academy of Sciences,
Beijing 100029, China.

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