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Simulation analysis of dynamical properties of Cl 2 on GaAs(001)
Author(s) -
Ozeki M.,
Shimizu Y.
Publication year - 2005
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.532
H-Index - 104
eISSN - 1862-6319
pISSN - 1862-6300
DOI - 10.1002/pssa.200460474
Subject(s) - surface (topology) , desorption , molecule , atom (system on chip) , scattering , trajectory , periodic boundary conditions , molecular dynamics , materials science , slab , energy exchange , trapping , atomic physics , molecular physics , physics , chemistry , boundary value problem , computational chemistry , adsorption , optics , quantum mechanics , computer science , mathematics , geometry , ecology , geophysics , biology , embedded system , atmospheric sciences
Dynamical behaviors of Cl 2 on GaAs(001)‐(2 × 4) surface were studied by a trajectory simulation. A 612‐atom five‐layer slab of GaAs surface, with periodic boundary conditions in two dimensions, is employed in the calculation. In order to maintain the surface temperature, friction and stochastic forces are included in the simulation program. Pairwise potentials are adopted for the interaction between molecule‐surface atoms, inner atoms of molecule, and surface atoms. The simulations well describe the experimental result and provide some important insights into the energy exchange process at surface scattering, trapping/desorption process, and angle‐resolved patterns of scattered Cl 2 molecule on GaAs surface. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)