Energetic and structural properties of silicon dicarbides calculated with complete basis set and hybrid density functional theory methods

Abstract

The geometries, heats of formation, and frequencies for three SiC 2 isomers were computed with hybrid density functional and complete basis set ab initio methods. The obtained data were compared with experimental values where available, and the accuracy of both DFT and CBSQ methods' computational ability for these chemical systems was evaluated. The most stable SiC 2 isomer was selected and its thermodynamic properties were computed.