https://doi.org/10.1007/s100530050232
Molecular dynamics simulation of C2H2 deposition on diamond (001)-(2×1) surface
1
State key laboratory for materiel modification by laser, Ion and
electron beams, Institute of Modern Physics, Fudan University, Shanghai
200433, P.R. China
2
Ion beam laboratory, Shanghai Institute of Metallurgy, Chinese Academy
of Science, Shanghai
200433, P.R. China
3
CCAST (world laboratory), P.O. Box 8730, Beijing 100080, P.R. China
Received:
19
May
1998
Accepted:
26
July
1998
Published online: 15 January 1999
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 C2H 2 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.
PACS: 79.20.Rf – Atomic, molecular, and ion beam impact and interactions with surfaces / 61.20.Ja – Computer simulation of liquid structure / 81.15.Gh – Chemical vapor deposition (including plasma-enhanced CVD, MOCVD, etc.)
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 1999
