The structure and stability of medium silicon clusters were investigated. The study was carried out with ab initio all-electron molecular orbital calculations. The stability of the lowest-energy structures of Si 12-Si 20 was confirmed using the vibrational frequency analysis. It was observed that the low-lying silicon clusters followed a nonspherical growth pattern. It was also found that the isomers of silicon clusters with lowest CCDS(T)/6-31G(d) single point energy, gave rise to imaginary vibrational frequencies.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry