期刊
CHEMICAL VAPOR DEPOSITION
卷 14, 期 7-8, 页码 224-231出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cvde.200706661
关键词
density functional theory; diamond growth; substitutional nitrogen
资金
- 6th Framework Program [MRTN-CT-2004-512224]
An investigation based on an ultra-soft, pseudo-potential, density functional theory (DFT) method, using a generalized gradient approximation (GGA) under periodic boundary conditions, is performed in order to investigate the effect of substitutional nitrogen on the CH3 adsorption and the H abstraction from the adsorbed CH3 species. Both (111) and (100)-2x1 surface are considered with 4 and 6 substitutional N positions, respectively. For the two surface orientations, no strong effect of N is generally observed when positioning it within the first C layer (i.e., surface layer). The only exception is for N in one of three investigated first layer positions within the (100) surface, for which a spontaneous beta-scission occurs as a result of the H abstraction reaction. For N in the second carbon layer, the CH3 adsorption reaction is calculated to be strongly disfavored, whilst the H abstraction reaction is markedly improved.
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