Molecular dynamics simulations of CH 3 sticking on carbon surfaces

  title={Molecular dynamics simulations of CH 3 sticking on carbon surfaces},
  author={Petra Tr{\"a}skelin and Erkki T. Salonen and Kai Nordlund and Arkady V Krasheninnikov and Juhani Keinonen},
Employing both quantum mechanical and empirical force models, we use molecular dynamics simulations to obtain sticking cross sections for CH 3 radical chemisorption on unsaturated sites of carbon surfaces. Effects of the local atomic neighborhood on the chemisorption are examined for the comparison of the results with experiments. Our results show that the chemisorption of a CH 3 radical onto a dangling bond is highly affected by the neighborhood of the unsaturated carbon atom sites. Notably… CONTINUE READING


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