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O. V. POLISHCHUK and V. V. LOBANOV
«Structure of Silica Molecular Forms Calculated by Den-sity-Functional Theory»
417–423 (2008)

PACS numbers: 31.15.Ew, 34.20.Gj, 41.20.Cv, 61.46.+w, 71.15.Mb, 81.05.Tp, 81.05.Zx

The models are proposed for inorganic fullerenes—(SiO2)60(H2O)30 and (SiO2)60 (i.e. bubble-frame nanoparticles of polyhedral morphology based on silicium dioxide). The calculation results (based on the density-functional theory, B3LYP exchange-correlation functional and SBC basis set) testify that the specified fullerene-like silica molecules are thermodynamically stable with regard to decomposition schemes under investigation.