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Lookup NU author(s): Professor Patrick Briddon
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We present a systematic ab initio study of atomic hydrogen adsorption on graphene. The characteristics of the adsorption process are discussed in relation with the hydrogenation coverage. For systems with high coverage, the resultant strain due to substrate relaxation strongly affects H atom chemisorption. This leads to local structural changes that have not been pointed out to date, namely localized surface curvature. We demonstrate that the hydrogen chemisorption energy barrier is independent of the optimization technique and system size, being associated with the relaxation and rehybridization of the sole adsorbent carbon atom. On the other hand, the H desorption barrier is very sensitive to a correct structural relaxation and is also dependent on the degree of system hydrogenation.
Author(s): Ivanovskaya VV, Zobelli A, Teillet-Billy D, Rougeau N, Sidis V, Briddon PR
Publication type: Article
Publication status: Published
Journal: European Physical Journal B
Print publication date: 01/08/2010
ISSN (print): 1434-6028
ISSN (electronic): 1434-6036
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