Hello everyone,
I would like to know if there are any publications or any method to calculate partial charges of C,O, and H in functionalized graphene. I have done some literature search but could not get any information. I am doing molecular dynamics simulation of functionalized graphene. We know that in graphene C is treated as chargeless sphere but what about C,O,H in functionalied graphene?
I would appreciate any help.
I have generated partial charges for calixarene macrocycles using a method called RESP that is part of AMBER program. See e.g.: http://ambermd.org/tutorials/advanced/tutorial1/section1.htm
There is a little bit of a learning curve with this method, but you can use either Gaussian or GAMESS for the electronic structure calculations.
You can also use Charge equilibrium method as provided with various packages (LAMMPS, Material Studio). If you want to incorporate changes in charge distribution during your MD run, using the QEQ fix after a certain number of steps in LAMMPS will be useful.
Hi Arnab,
I know the charges of O and H from CLAYFF which are -0.95 and 0.425, respectively. However, when they are in combination with C, I suppose, the charge redistribution will occur and charge on C will no longer zero. Are you saying, I can calculate the charge of C using QEQ fix method in LAMMPS?
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