I have already started quantum studies on graphene sheets. I have optimized graphene and GO sheets using DFT and b3lyp,wb97xd basis sets. Apart from optimization I am a little confused as which direction should I proceed. I thought of studying tearing/cutting of graphene sheets initially. But, now I cannot get a path.
Sunwoo Kang
Exactly, The gaussian program can not perform calculations of real graphene sheet.
Gaussian program cannot well perform periodic calculations.
I suggest that you need to use VASP or Quantum-espresso or PWSCF etc, which
can be used to calculate periodic calculation.
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Angana Ray
Thank you Kang. But I have access only onlo to Gaussian software. So, I will have to work with it and plan accordingly.
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