Title of article
Quantum-mechanics simulation of carbon nanoclusters and their activities in reactions with molecular oxygen
Author/Authors
V.G. Zavodinsky )، نويسنده , , V.G. and Mikhailenko، نويسنده , , E.A.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2006
Pages
7
From page
159
To page
165
Abstract
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.
Keywords
Carbon nanoparticle , Oxidation , Semiempirical calculations , Activation energy
Journal title
Computational Materials Science
Serial Year
2006
Journal title
Computational Materials Science
Record number
1681561
Link To Document