(14) Modeling the intrusion of molecules into graphite: Origin and shape of the barriers
Published in International Journal of Mass Spectrometry, 2014
We performed density functional theory calculations to explore the energetic and geometric aspects of the permeation of H2, BeHx, OHx (x = 1, 2) and CHy (y = 1–4) through the central hexagon of coronene. Coronene serves as a cluster model for extended graphene which can be regarded as the first layer of a graphite (0001) surface. We compare the energy barriers encountered by these molecular projectiles with the ones that are obtained for atomic H, Be, C and O. The barriers are substantially lower if projectiles possess free valences that can bind to the carbon entity. Furthermore, for some of the species fragmentation is observed. Implications with respect to plasma-surface interaction are discussed.
Recommended citation: Huber, S. E., & Probst, M. (2014). Modeling the intrusion of molecules into graphite: Origin and shape of the barriers. International Journal of Mass Spectrometry, 365-366, 248-254.
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