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Density functional calculations are used to study the adsorption of O atoms and O(2) molecules on boron-doped graphite models. The presence of substitutional boron increases the binding energy with atomic oxygen. The formation of strong B-O bonds makes the structure of the small clusters obviously distorted. In contrast, the O(2) molecule is found to only slightly physisorbs and very little charge transfer occurs. The theoretical results are compared to existing experimental ones.

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Authors: FERRO Y, Universite de Proveince and CNRS, Marseille (FR);ALLOUCHE A, Universite de Proveince and CNRS, Marseille (FR);MARINELLI F, Universite de Proveince and CNRS, Marseille (FR);BROSSET C, Departement de Recherches sur la Fusion Controlee, Association Euratom-CEA sur la Fusion, CEA Cadarache, Saint-Paul-lez-Durance (FR)
Bibliographic Reference: An article published in: Surface Science, vol.559 (2004) p.158-168
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