Community Research and Development Information Service - CORDIS

Abstract

The adsorption of hydrogen atoms on the (0001) basal plane of graphite is studied using periodic first principle density functional formalism. A model structure for the hydrogen-saturated surface is proposed according to the periodic boundary conditions. Quantum molecular dynamics using the Nosé-Hoover thermostat is carried on to study the saturated surface dehydrogenation by atomic oxygen at a temperature of 300 K.

Additional information

Authors: ALLOUCHE A, Physique des Interactions Ioniques et Moléculaires, Unité Mixte de Recherche, Campus Universitaire de Saint Jérôme, Marseille (FR);JELEA A, Physique des Interactions Ioniques et Moléculaires, Unité Mixte de Recherche, Campus Universitaire de Saint Jérôme, Marseille (FR);MARINELLI F, Physique des Interactions Ioniques et Moléculaires, Unité Mixte de Recherche, Campus Universitaire de Saint Jérôme, Marseille (FR);FERRO Y, Physique des Interactions Ioniques et Moléculaires, Unité Mixte de Recherche, Campus Universitaire de Saint Jérôme, Marseille (FR)
Bibliographic Reference: An article published in: Physica Scripta T124 (2006), pp. 91-95
Availability: This article can be accessed online by subscribers, and can be ordered online by non-subscribers, at: http://dx.doi.org/10.1088/0031-8949/2006/T124/018
Record Number: 200719112 / Last updated on: 2007-04-11
Category: PUBLICATION
Original language: en
Available languages: en