Kinetic Monte Carlo simulations of the temperature programmed desorption of deuterium (D2) from diamond C (100) surface
Abstract
Kinetic Monte Carlo (kMC) simulations of a suitable atomistic lattice-gas model describing the temperature-programmed desorption (TPD) of deuterium (D<sub>2</sub>) from diamond C(100) surface were performed to gain further insights into the various microscopic processes involved. Results showed that initial deposited D<sub>2</sub> coverage has no effect on the temperature peaks of the TPD spectra. Desorption barrier and lateral interaction between D<sub>2</sub> atoms affect the location of the TPD spectra. TPD curves shift to lower (higher) temperature when the lateral interaction is repulsive (attractive). Higher (lower) desorption barrier results to higher (lower) temperature peak.
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