Can you help me model multiple ABAB stacking graphene layers. I tried using MATLAB by coding. is there any easier method?
My purpose is to do MD simulations in LAMMPS
This is a very good question.
A start on an answer to this question is given in Section 3 in
Hydrogen adsorption around lithium atoms anchored on graphene vacancies
https://www.researchgate.net/publication/236649021_Hydrogen_adsorption_around_lithium_atoms_anchored_on_graphene_vacancies
More to the point, see Section II, starting on page 4, in
Including screening in van-der-Waals corrected DFT calculations. The case of atoms and small molecules physisorbed on graphene
https://arxiv.org/pdf/1402.0444.pdf
Article Hydrogen adsorption around lithium atoms anchored on graphen...
Thank You sir. Ill go through the papers and will contact you if im stuck.
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