Time dependent Monte Carlo simulations of H reactions on the diamond {001}(2×1) surface under chemical vapor deposition conditions

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Abstract
Time dependent Monte Carlo (TDMC) simulations are performed to determine the effects of a variety of H reactions at a diamond {001}(2×1) surface exposed to gaseous atomic and molecular hydrogen under chemical vapor deposition conditions. The simulation time in the TDMC method is the same as the real time measured in experiments because all of the considered reactions are allowed to occur with probabilities which are the product of the TDMC time step and the corresponding reaction rates. The reaction rates are either explicitly calculated via molecular dynamics or transition state theory methods, or taken from experimental measurements. The simulation takes into account H adsorption, H abstraction, H2 desorption, H diffusion, and the reverse of these reactions. The relative values of the calculated rates and how they affect the surface radical density and distribution, as well as the effect of CH3 on radical site diffusion are discussed.