Me-graphane: tailoring the structural and electronic properties of Me-graphene hydrogenation

Graphene-based materials (GBMs) are a large family of materials that have attracted great interest due to potential applications. In this work, we applied first-principles calculations based on density functional theory (DFT) and fully atomistic reactive molecular dynamics (MD) simulations to study...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2021-04, Vol.23 (15), p.9483-9491
Hauptverfasser:	Marinho, Enesio, da Silva Autreto, Pedro Alves
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