Modeling the intrusion of molecules into graphite: Origin and shape of the barriers
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- 作者：Stefan E. Huber ; s.huber@uibk.ac.at" class="auth_mail ; Michael Probst michael.probst@uibk.ac.at" class="auth_mail
- 关键词：Plasma-wall interaction ; Graphite ; Hydrides ; DFT
- 刊名：International Journal of Mass Spectrometry
- 出版年：15 May 2014
- 年：2014
- 卷：365-366
- 期：Complete
- 页码：248-254
- 全文大小：1696 K
文摘
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We model the interaction of fusion-relevant molecules with graphite.
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Coronene serves as a cluster model for the graphite(0 0 0 1) surface.
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We calculate energy barriers upon permeation of a molecule through coronene.
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Energy barriers for (closed-shell) molecules are much higher than for atoms.
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Barrier heights can be diminished by temporary bonding.