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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Elsevier
2014
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| Materias: | |
| 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 |