article · Journal of Molecular Modeling
Density function theory was used to compute the ground and excited state properties for pure and sulfur-doped graphene nanostructures. The hybrid function B3LYP with a 6-31G* basis set was utilized to describe the exchange correlation. Gauss Sum 2.2 software is used to estimate the density of state (DOS) for all structures under investigation.
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DOI: 10.1007/s00894-024-05994-1
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