Modeling the intrusion of molecules into graphite: Origin and shape of the barriers()

We performed density functional theory calculations to explore the energetic and geometric aspects of the permeation of H(2), BeH(x), OH(x) (x = 1, 2) and CH(y) (y = 1–4) through the central hexagon of coronene. Coronene serves as a cluster model for extended graphene which can be regarded as the fi...

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Detalles Bibliográficos
Autores principales: Huber, Stefan E., Probst, Michael
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2014
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4375830/
https://www.ncbi.nlm.nih.gov/pubmed/25844052
http://dx.doi.org/10.1016/j.ijms.2013.12.015

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4375830/
https://www.ncbi.nlm.nih.gov/pubmed/25844052
http://dx.doi.org/10.1016/j.ijms.2013.12.015

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