DFT investigation of the adsorption of atomic hydrogen on a cluster-model graphite surface
نویسندگان
چکیده
The H-graphite interaction is studied for the first time in the framework of density functional theory. A coronene-like Ž . model of the 0001 graphite surface is considered. LSD and LSDqGGA results are presented for both a planar substrate and for considering substrate relaxation. Two adsorption regions separated by a barrier are found: a physisorption region ̊ ̊ around 3 A from the surface and a chemisorption region around 1.5 A. The former is site-independent and compatible with a high mobility of the H atoms parallel to the surface. The latter is located exclusively on top of a carbon atom and requires a significant surface relaxation. q 1999 Elsevier Science B.V. All rights reserved.
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