Structural Preferences of Single‐Walled Silica Nanostructures: Nanospheres and Chemically Stable Nanotubes

Structural preferences of single‐walled and coordinatively saturated spherical and tubular nanostructures of silica have been determined by ab initio calculations. Two families of spherical (SiO₂)_n clusters derived from Platonic solids and Archimedean polyhedra are depicted, with n ranging from 4–120. The analogue of a truncated icosidodecahedron, I_h‐symmetric Si₁₂₀O₂₄₀, is favored in energy, closely followed by the I_h‐symmetric Si₆₀O₁₂₀‐truncated icosahedron. The silica nanotubes derived from spherical clusters are capped by Si₂O₂ rings, whereas the tubular section consists of single oxygen bridges. Periodic studies performed with open‐ended silica nanotubes and the α‐quartz polymorph of silica, along with a comparisons to fullerenes and carbon nanotubes, suggest that tubes with diameters of approximately 1 nm should be chemically stable.