Interaction of Graphene ribbon with atmospheric chemical species
Technical Report,26 Sep 2014,25 Sep 2015
INSTITUTE FOR COMPUTATIONAL SCIENCE AND TECHNOLOGY Ho Chi Minh Vietnam
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CO desorption from graphene ribbons is an important process in interaction of atmospheric radical with graphene. This study examines how the size of the graphene ribbon affects the chemistry of the CO desorption process by using Density Functional Theory. Two aspects of the size dependence were examined, namely the energy gap between the electronic low spin ground state and its high spin excited state and the fluctuation of the energy profiles of CO desorption reactions in the ground state.
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