Comparative study of density functional theory and conventional ab initia methods: Electronic structure of Si2C cluster

Abstract

Theoretical calculations have been performed on Si2C using density functional theories (DFT) and conventional ab initia method employing 6-311G basis set. Present calculations indicate that some of the DFT methods (B3LYP, B3P86, BHandH, BHandHLYP) employed in this study cannot predict the observed bent structure in the case of Si2C cluster whereas, MP2, SVWN5 and B3PW91 calculations predict the bent structure, as observed by experiment.