Effect of electric field on molecular and electronic structures of graphene with 4N-divacancy defect and application on hydrogen gas storage
Thanawit Kuamit
Abstract:The effect of external electric fields (EEFs) on geometries and electronic properties of graphene quantum dots (GQDs) and m-4N-divacancy defect GQDs (m-4N-GQDs) was studied using density functional theory (DFT) method with M06-2x functional and 6-31g (d) basis set. An external electric field with strength ranging from -0.035 to 0.035 atomic units (a.u.) was applied normal to the molecular plane. Three different sizes, i.e., C24H12, C54H18, and C96H24, were investigated. The metal doping in m-4N-GQDs consists o… Show more
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