Quantum-mechanics simulation of carbon nanoclusters and their activities in reactions with molecular oxygen

The mechanism and energy characteristics (activation energy and enthalpy) of interaction of linear and graphene carbon nanoparticles with an oxygen molecule are investigated by semiempirical PM3 method. The oxidation activation energy depends on the structure of clusters and the interposition of the O2 molecule and a carbon cluster. Linear clusters are oxidized mainly to CO2; graphene clusters are oxidized to CO.