Density functional theory study of geometrical structures and electronic properties of silica nanowires

Silica nanowires are expected to possess structural diversity like bulk silica. We modeled three silica nanowires based on the side-shared two-membered rings, spiro-united two-membered rings, and three-membered rings, respectively. By performing density functional theory calculations, we studied their geometrical structures and electronic properties with and without the presence of external electric field. It is found that the stability of silica nanowires increases with length and diameter. As indicated by calculated large HOMO-LUMO gaps, silica nanowires are expected to be good insulating materials. The energy gaps, however, gradually decrease with applied electronic field and finally close, resulting in the breakdown of the insulating nanowires. Moreover, it is shown that the breakdown threshold remarkably increases with the nanowire diameter. These significant findings from the present calculations for the simplest silica nanowires will provide relevant insight into the structures and properties of much more complicated real silica nanowires. © 2006 American Chemical Society.