Atomic hydrogen adsorption on a Stone-Wales defect in graphite

Ab initio electronic structure calculations have been used to evaluate the binding energy of atomic hydrogen to graphite lattice defects. Results show that carbon sites belonging to a Stone-Wales defect are preferred binding sites with respect to undefected sites. Upon hydrogen adsorption, carbon sites undergo a sizeable tetragonalization effect which is more pronounced on the defected sizes. (C) 2001 Elsevier Science B.V. All rights reserved.