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Molecular dynamics simulations of CH3 sticking on carbon surfaces, angular and energy dependence by P Träskelin; E Salonen; K Nordlund; J Keinonen; C.H Wu is a Materials Science article available to read on EtoBox.

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Sticking cross-sections for CH 3 radicals at different angles of incidence and different energies were calculated using molecular dynamics simulations, employing both quantum-mechanical and empirical force models. The chemisorption of a CH 3 radical at 2100 K onto a dangling bond is found to be highly dependent on the angle of incidence of the incoming radical. The sticking cross-section decreases from (10.4 ± 1.2) to (1.4 ± 0.3) A 2 when the angle of incidence of the methyl radical increases from 0°to 67.5°. A simple geometrical model is presented to explain the angular dependence. In the sticking process of CH 3 radicals with higher kinetic energies (1, 5, and 10 eV) both a fully hydrogenterminated surface and a surface with dangling bond were studied. The sticking probability is enhanced as the radical energy increases. We observed sticking onto the fully hydrogen-terminated surface for all cases except for the case when the methyl radicals had energies corresponding to a temperature of 2100 K.

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Author

P Träskelin; E Salonen; K Nordlund; J Keinonen; C.H Wu

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0022-3115)

Published

2004

Language

EN

Field

Materials Science (Physical Sciences)