科研之友
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摘要
On the basis of the stoichiometry of TiO2 and the general bonding principles of Ti and O atoms, we show new defect-free and fullerene-like forms of TiO2 nanostructures. The proposed heterofullerenes of TiO2 possess the frameworks of carbon fullerenes and can be considered as arising from Ti2O4 units, the basic building blocks for TiO2 nanostructures, which are of structural stability and appropriate growth activity. By performing density functional theory calculations, we have presented theoretical evidence for the structural and thermal stabilities of the heterofullerenes. These stoichiometric and structurally defect-free nanocages display unique frequency modes at similar to 827-854 cm(-1) and a larger HOMO-LUMO energy gap than bulk TiO2 materials. The present study provides a practical guide for the experimentalists who are devoting their attention to novel TiO2 polymorphs. TiO2 heterofullerenes, if synthesized, may find novel applications in nanotechnology.
- 出版日期2009-1-8
- 单位山东大学
