Jeudi, 1 avril 2010, 11h00
Salle RAPHAEL 2/3 - site d'Ivry-sur-Seine
Carbon tubes are one of the many variants of graphenic carbon. Most of
the applications of carbon tubes need functionalization, that often happens
on terminations. In drastic conditions the functionalization interests
the tube wall. The present study considers the OH radical attachment to the
wall nano-tube, a barrier-less reaction step that happens in any
oxydation process. The reaction energy of OH addition to the tube well
is used as a reactivity index. The data calculated for a large family
of tube models, both periodic and molecular, show a complex behavior that needs
a non-trivial analysis for being rationalized, employing
reactivity indices and ELF.