Ab initio theoretical study of SiC microclusters

Abstract: We perform an ab initio study of the stability, structural and vibrational properties of small silicon–carbon binary microclusters after using a self-consistent pseudopotential method within density functional theory in the generalized gradient approximation considering spin-polarization. The binding energies, various bond lengths and vibrational frequencies have been computed for the various microclusters. The computed values of different Si–Si, Si–C and C–C bond lengths are in very good agreement with the available experimental data. Also, the calculated vibrational frequencies for different clusters are in reasonable agreement with the available experimental values. The clusters containing the maximum number of C–C and Si–C bonds are found to be most stable. [Copyright &y& Elsevier]