M Eckert et al 2008 J. Phys. D: Appl. Phys. 41 032006 doi:10.1088/0022-3727/41/3/032006
M Eckert, E Neyts and A Bogaerts
Show affiliationsMolecular dynamics simulations have been performed to investigate the reaction behaviour of species that may affect the growth of ultrananocrystalline and nanocrystalline diamond films. We calculated the sticking coefficients of CHx (x = 0–4), C2Hx (x = 0–6), C3Hx (x = 0–2) and C4Hx (x = 0–2) on diamond (1 0 0)2 × 1 and (1 1 1)1 × 1 surfaces at two different substrate temperatures. It is found that the numbers of free electrons and hydrogen atoms of the species determine their sticking efficiency. The different bonding structures of the two surfaces cause different temperature effects on the sticking efficiency. These results predict a temperature-dependent ratio of diamond (1 0 0) to (1 1 1) growth.
82.65.+r Surface and interface chemistry; heterogeneous catalysis at surfaces
81.15.Gh Chemical vapor deposition (including plasma-enhanced CVD, MOCVD, etc.)
82.20.Wt Computational modeling; simulation
68.55.-a Thin film structure and morphology
68.35.B- Structure of clean surfaces (and surface reconstruction)
Issue 3 (7 February 2008)
Received 23 November 2007
Published 8 January 2008
M Eckert et al 2008 J. Phys. D: Appl. Phys. 41 032006
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