First-principles identification of two- and four-membered-ring hybrid structures of silica nanorings

We performed first-principles calculations to study the energetics, IR spectra, and electronic structures of silica nanorings (NR) consisting of two- and four-membered ring (2-4MR) units. A comparison study of other silica clusters, such as nanochains (NC) and nanorings formed by two-membered rings (2MRs) was made. The results show that for small-size (SiO₂)_n clusters with n<24, the nanochains composed of 2-4MRs (2-4MR-NCs) are more stable than other kinds of NRs and NCs. When n>24 the 2-4MR-NRs structures become energetically favorable. 2-4MR-NRs have the narrowest HOMO–LUMO gaps which increase with increasing cluster size, distinctive IR spectra characterized by several peaks at the 1000–1150 cm⁻¹ region.