Joseph J Végh and David B Graves 2009 J. Phys. D: Appl. Phys. 42 222001 doi:10.1088/0022-3727/42/22/222001
Joseph J Végh1 and David B Graves2
Show affiliationsMolecular dynamics (MD) simulations have been carried out to examine the bombardment of a methylated Si(1 0 0) surface with thermal (300 K) and elevated energy (1 and 5 eV) H radicals. The simulations are based on a reactive empirical bond order (REBO) potential energy function (PEF) for Si–C–H interactions. The observed product distributions and etch mechanisms for the removal of the CH3 from the surface are consistent with experimental observations in the literature. All of the CH3 groups are removed as SixCyHz species, with SiCH6 being the predominant etch product. No formation of CH4 is seen. Additionally, the accuracy of the REBO PEF for thermal processes is examined and the pertinent limitations are discussed as the basis for future development of simulations of plasma–surface interactions.
52.40.Hf Plasma-material interactions; boundary layer effects
82.20.Kh Potential energy surfaces for chemical reactions
82.20.Wt Computational modeling; simulation
82.65.+r Surface and interface chemistry; heterogeneous catalysis at surfaces
Issue 22 (21 November 2009)
Received 5 September 2009, in final form 30 September 2009
Published 27 October 2009
Joseph J Végh and David B Graves 2009 J. Phys. D: Appl. Phys. 42 222001
A G Ramm 2008 J. Phys. A: Math. Theor. 41 212001
Mario Quant et al 2009 Smart Mater. Struct. 18 125011
Magnus Herberthson 2009 Class. Quantum Grav. 26 215009
Ingrid Hilger et al 2007 Nanotechnology 18 135103
J S Vaagen et al 2000 Phys. Scr. 2000 209
H Tanaka et al 2009 J. Phys.: Conf. Ser. 191 012013
W G Stratton and P M Voyles 2007 J. Phys.: Condens. Matter 19 455203
Tomohiro Matsuda 2009 Class. Quantum Grav. 26 145011
Jun Lu et al 2008 Supercond. Sci. Technol. 21 115011