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 modeled using a small modified C16H10 cluster, in which one or two carbon atoms are substituted by boron. The efficiency of the C16H10 cluster in modeling the H-graphite interaction has already been established in a previous 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 electronic 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.