We succeeded in implementing a hybrid potential for a functionalized CNT, airebo for the nano-tube and class2 for the functional group. The secret lay in defining the sp3 carbon on the nano-tube to be a sp2 carbon atom, this however should not cause a problem as airebo is perfectly equipped to handle diamond(sp3) and CNT(sp2) atoms.
Besides another imp. fact that was ignored earlier was declaring the airebo params as 'NULL' for the atoms not being modeled by airebo. We had numerous problems owing to mis-formatting of the data file.
We must still look for breakable bond parameters for the polymer.
Tuesday, December 7, 2010
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