Formation of molecular hydrogen on carbonaceous grains from the interstellar medium. Role of the surface, her relaxation, her morphology

The formation of H2 in the interstellar medium, from two hydrogen atoms, is a fundamental question in astrophysics. This very exothermic reaction is indeed the first step of a series of essential reactions for the interstellar physical-chemistry that takes place on the surface of interstellar dust grains. In the warm regions of the ISM, diffuse clouds and Photodissociation regions, the invoked formation mechanism is the Eley-Rideal heterogeneous catalysis reaction, in which one H atom is initially chemisorbed. The grains have mainly carbonaceous graphitic-like composition. Previous theoretical works carried out using constrained geometries were unable to explain the formation of H2 in the observed rovibrationnal states (v≤5). In order to take into account the degrees of freedom of all relevant atoms, we have built, from the Brenner potential, a new potential that models the graphene H-H system.With this potential, we have completed a classical molecular dynamics study of the formation of H2. This work has been performed for collision energies of the impinging H atoms from 0.015 eV to 0.2 eV and for surface temperature of 0, 10 and 30 K. One of the salient results is that the reaction cross section is directly related with the shape of the potential seen by the impinging H atom. Furthermore, the rovibrationnal distribution obtained by allowing the surface atoms to move is in better agreement with the one observed by astrophysicists (v≤6), the surface absorbs a large part (∼25%) of the available energy. Some works about the influence of: an additional H atom upon the surface or a possible porous structure of the grains, on the formation of H2 are presented in appendices. (author)