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Graphene Pores
6-31G(d) is the standard basis set for partial charges calculation as in GAFF
(General Amber Forcefield) and CHARMM forcefield.
Results
Water molecule
Firstly, Benchmarking is done by performing calculation on water molecule.
As it is found that charges using CHELPG and of OPLS forcefield are nearly equal.
Graphene pore-10
C -0.275511 -0.352412
H 0.16316 0.182661
It is found that charges on the carbon atoms are varying between -0.27 to -0.35
and for hydrogen atoms it is in between 0.16 to 0.18.
Atom Charge(q)
Ce 0.000
C 0.468
Oa - 0.396
Ob - 0.477
H 0.405
Where,
Oa – oxygen atom attached to carbon atom in the COOH group via double bond
*Tonnishtha Dasgupta, Sudeep N. Punnathanam, K.G. Ayappa, Chemical Engineering Science, 2014.