Molecular dynamics simulation of the formation of s p3 hybridized bonds in hydrogenated diamondlike carbon deposition processes

Abstract

The formation process of s p3 hybridized carbon networks (i.e., diamondlike structures) in hydrogenated diamondlike carbon (DLC) films has been studied with the use of molecular-dynamics simulations. The processes simulated in this study are injections of hydrocarbon (CH3 and CH) beams into amorphous carbon (a-C) substrates. It has been shown that diamondlike s p3 structures are formed predominantly at a subsurface level when the beam energy is relatively high, as in the "subplantation" process for hydrogen-free DLC deposition. However, for hydrogenated DLC deposition, the presence of abundant hydrogen at subsurface levels, together with thermal spikes caused by energetic ion injections, substantially enhances the formation of carbon-to-carbon s p3 bonds. Therefore, the s p3 bond formation process for hydrogenated DLC films essentially differs from that for hydrogen-free DLC films. © 2010 The American Physical Society.