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

• Main Authors: O. Filonenko, V. Lobanov, A. Grebenyuk
• Format: Article
• Language: English
• Published: Vasyl Stefanyk Precarpathian National University 2018-01-01
• Series: Фізика і хімія твердого тіла
• Online Access: http://journals.pu.if.ua/index.php/pcss/article/view/2260
• ISSN: 1729-4428; 2309-8589

<span>The IR spectrum of hollow spherical molecule (SiO</span>₂<span>)</span>₂₀<span>(H</span>₂<span>O)</span>₁₀<span> 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 (SiO</span>₂<span>)</span>₂₀<span>(H</span>₂<span>O)</span>₁₀<span> is consistent with the experimental spectra of nanospheres, so the molecule ((SiO</span>₂<span>)</span>₂₀<span>(H</span>₂<span>O)</span>₁₀<span> and its higher homologues can be used in quantum-chemical calculations of the properties of synthesized hollow nanospheres (d ≈ 290 nm). </span><br /><strong>Keywords:</strong><span> hollow spherical silica molecule; IR-spectroscopy; density functional theory.</span>