Report on Charge Calculation on

Graphene Pores

Submitted by: Sagar Bathla

Method

Partial atomic charge calculation is performed using Gaussian package.

Theoretical Model: Hartree-Fock

Basis Set: 6-31G(d)

Job: Population Analysis using CHELPG

Overall charge on graphene sheet is zero

Hartree-Fock method is used and population analysis is done using CHELPG as it

produces charges fit to electrostatic potential.

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.

Atom spc spc/e Tip3p CHELPG

O -0.82 -0.8476 -0.834 -0.803277

H1 0.41 0.4238 0.417 0.401545

H2 0.41 0.4238 0.417 0.401545

As it is found that charges using CHELPG and of OPLS forcefield are nearly equal.
Graphene pore-10

Atom Min Max

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.

Fig. Partial charges on atoms near the pore is shown.

Fig. Partial charges on atoms away the pore is shown.
Pore-16

Fig. partial charges on pore-16

Bare Graphene sheet

Fig. Partial charges on atoms is shown.

In the literature, Classical OPLS Lennard-Jones forcefield parameters for organic
functional groups on graphene nanoribbon are reported. *

For example: COOH

Atom Charge(q)
Ce 0.000
C 0.468
Oa - 0.396
Ob - 0.477
H 0.405

Where,

Ce – carbon atom on the graphene nanoribbon attached to functional group

C – carbon atom of the functional group

Oa – oxygen atom attached to carbon atom in the COOH group via double bond

Ob – oxygen atom bonded to carbon and hydrogen

*Tonnishtha Dasgupta, Sudeep N. Punnathanam, K.G. Ayappa, Chemical Engineering Science, 2014.