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Adsorption of corannulene on graphene

Graphene has been used as a catalyst to reduce the energy barrier for corannulene inversion. For such a catalytic study, corannulene structures are normally assumed to already be in close proximity to graphene, either in the concave-up or concave-down orientation. Here we use both the Lennard-Jones...

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Principais autores: Panyada Sripaturad, Ngamta Thamwattana, Amir Karton, Kyle Stevens, Duangkamon Baowan
Format: Artigo
Sprog:Inglês
Udgivet: Elsevier 2024-06-01
Serier:Carbon Trends
Fag:
Graphene
Corannulene
Lennard-Jones potential
Continuum approach
Density functional theory
Pair-wise dispersion
Online adgang:http://www.sciencedirect.com/science/article/pii/S2667056924000154
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