The Hollow Spherical Silica Molecule (SiO₂)₂₀(H₂O)₁₀: Theoretical Calculations of the IR spectrum

Abstract

The IR spectrum of hollow spherical molecule (SiO2)20(H2O)10 have been calculated within harmonic approximation using density functional theory method (exchange-correlation functional B3LYP and basis set 6-31G (d, p)) and an assignment have been made of the frequencies to the forms of vibrations. It has been shown that the theoretically calculated spectrum of molecule (SiO2)20(H2O)10 is consistent with the experimental spectra of nanospheres, so the molecule ((SiO2)20(H2O)10 and its higher homologues can be used in quantum-chemical calculations of the properties of synthesized hollow nanospheres (d ≈ 290 nm). Keywords: hollow spherical silica molecule; IR-spectroscopy; density functional theory.