Reactive Bond-Order Potential for Si-, C-, and H-Containing Materials
JD Schall and JA Harrison, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 1323-1334 (2013).
A new bond-order potential for modeling systems containing silicon, carbon, and hydrogen, such as organosilicon molecules (CxSiyHz), solid silicon, solid carbon, and alloys of silicon and carbon, is presented. This reactive potential utilizes the formalism of the second-generation reactive empirical bond-order potential (REBO) Brenner et al. J. Phys.: Condens. Matter 2002, 14, 783 for hydrocarbons and the REBO parameters for silicon Schall, Gao, Harrison. Phys. Rev. B 2008, 77, 115209. Modifications to the hydrocarbon REBO potential were made to improve the description of three-atom type systems. The widespread use of Brenner's REBO potential, its ability to model a wide range of hydrocarbon materials, and the existence of parameters for several atom types are some of the motivating factors for obtaining this Si-C-H (2B-SiCH) parametrization. The usefulness and flexibility of this potential is demonstrated by examining the properties of organosilicon molecules, the bulk, surface, and defect properties of SiC, and the properties of amorphous silicon carbide.
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