Molecular dynamics simulation of \(\) deposition on diamond (001)-\(\) surface
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We studied the deposition dynamics of C2H2 molecules on diamond reconstructed (001)-(2\(\)1) surface by molecular dynamics method using semi-empirical many-body Brenner potential (#2). The chemisorption of C2H2 on diamond was found to occur with C2H2 bonding directly to the surface radical sites. Six stable chemisorption configurations have been identified. The majority of chemisorption are observed to have two C-Cs bonds between C2H2 and the diamond surface. An energy threshold effect for surface reaction between the gas molecule and the surface,which is sensitive to the impinging position of C2H2 on the dimerized surface, has been observed. Furthermore the energy transfer during the collision has been analyzed.
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