Published April 2006
| Version v1
Journal article
Hydrogenation, dehydrogenation of graphite (0001) surface: a density functional theory study
Creators
- 1. Univ. de Provence, Marseille (France). Physique des Interactions Ioniques et Moleculaires
Description
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 Nose-Hoover thermostat is carried on to study the saturated surface dehydrogenation by atomic oxygen at a temperature of 300 K
Availability note (English)
Available from DOI: http://dx.doi.org/10.1088/0031-8949/2006/T124/018Additional details
Identifiers
Publishing Information
- Journal Title
- Physica Scripta. T
- Journal Volume
- 124
- Journal Page Range
- p. 91-95
- ISSN
- 0281-1847
Conference
- Title
- New directions of advanced computer simulations and experiments in fusion-related plasma-surface interactions
- Dates
- 21-23 Mar 2005
- Place
- Oak Ridge, TN (United States)
INIS
- Country of Publication
- United Kingdom
- Country of Input or Organization
- Sweden
- INIS RN
- 37060593
- Subject category
- S70: PLASMA PHYSICS AND FUSION TECHNOLOGY;
- Resource subtype / Literary indicator
- Conference
- Descriptors DEI
- ADSORPTION; COMPUTERIZED SIMULATION; DEHYDROGENATION; DENSITY FUNCTIONAL METHOD; GRAPHITE; HYDROGENATION; THERMONUCLEAR DEVICES
- Descriptors DEC
- CALCULATION METHODS; CARBON; CHEMICAL REACTIONS; ELEMENTS; MINERALS; NONMETALS; SIMULATION; SORPTION; VARIATIONAL METHODS
Optional Information
- Notes
- 26 refs., 4 figs.