A Density Functional Study of the Structural and Electronic Properties of Silicon Monoxide Clusters

By use of density functional theory, a systemic theoretical study was conducted on the structural and electronic properties of ground-state silicon monoxide clusters ((SiO)(n), where n = 1-26). In our calculations, the most energetically favorable geometry for each cluster size was found to undergo a structural change from one dimension (linear) to three dimensions at cluster size n = 4, with the buckled structure as the favorable one. The sp(3) silicon containing structures are favorable for n = 5-13, and the Si-cored structures ire energetically favorable at n = 14 and larger. Furthermore, for the lowest-energy structures obtained. the energy gaps between the highest occupied and lowest unoccupied molecular orbital, binding energies. ionization potentials, and electron affinities were calculated and analyzed to understand the evolutions in geometries, and to identify any particularly stable species.