Density functional theory investigation of H adsorption on the basal plane of boron-doped graphite
The scope of this paper is the theoretical study of hydrogen atom interaction with the boron-doped graphite surface taken as a model for the interactions that occur in controlled thermonuclear fusion devices. This work is carried out in the framework of the density functional theory. The boron-doped graphite surfaces are modelled using a small modified C(16)H(10) cluster, in which one or two carbon atoms are substituted by boron. The efficiency of the C(16)H(10) cluster in modelling the H-graphite interaction has already been established in a orevious paper [J. Chem. Phys. 116, 8124 (2002)]. In this study, we show that the boron atom: (i) is not a stable adsorption site for H, that it induces (ii) an increase in the H binding energy, (iii) an increase in the permeability to H of the boron-doped graphite layer, and (iv) a long range perturbation in its graphitic environment. A good agreement is found between our results and experimental studies dealing with erosion mechanisms of boron-doped graphite exposed to incident hydrogen ions fluxes.
Bibliographic Reference: An article published in: Journal of Chemical Physics, volume 118, number 13, (April 2003), pp.1-8
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Record Number: 200316014 / Last updated on: 2003-03-06
Original language: en
Available languages: en