Formation of Hydrocarbons from Hydrogenated Graphene in Circumstellar Clouds

Autor:	Martinez, Jose I., Martin-Gago, Jose A., Cernicharo, Jose, de Andres, Pedro L.
Rok vydání:	2014
Předmět:	Condensed Matter - Mesoscale and Nanoscale Physics Astrophysics - Solar and Stellar Astrophysics Condensed Matter - Statistical Mechanics
Druh dokumentu:	Working Paper
Popis:	We describe a mechanism that explains the formation of hydrocarbons and hydrocarbyls from hydrogenated graphene/graphite; hard C-C bonds are weakened and broken by the synergistic effect of chemisorbed hydrogen and high temperature vibrations. Total energies, optimized structures, and transition states are obtained from Density Functional Theory simulations. These values have been used to determine the Boltzman probability for a thermal fluctuation to overcome the kinetic barriers, yielding the time scale for an event to occur. This mechanism can be used to rationalize the possible routes for the creation of small hydrocarbons and hydrocarbyls from etched graphene/graphite in stellar regions. Comment: 4.5 pages, 4 figures, 2 tables
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/1408.4936 Zobrazit plný text záznamu View this record from Arxiv