Electronic structure and the infrared absorption and Raman spectra of the semiconductor clusters C24, B12N12, Si12C12, Zn12O12, and Ga12N12

Abstract

The optimized configurations, electronic structures, charge transfers, band gaps, total energies, cohesive energies, electron density maps, infrared absorption spectra, Raman spectra, and relevant modes of natural acoustic vibrations for the semiconductor clusters C24, B12N12, Si12C12, Zn12O12, and Ga12N12 are calculated using the ab initio Hartree-Fock method in the 6–31G basis set.