Layered titanium oxide nanosheet and ultrathin nanotubes: A first-principles prediction

Tao He, Mingwen Zhao, Xuejuan Zhang, Hongyu Zhang, Zhenhai Wang, Zexiao Xi, Xiangdong Liu, Shishen Yan, Yueyuan Xia, Liangmo Mei

Research output: Contribution to journalArticlepeer-review

42 Citations (Scopus)


We propose stable layered structures and ultrathin tubular configurations of titanium oxide (TiO2) nanomaterials on the basis of first-principles calculations within density functional theory. The thinnest TiO2 nanosheet is characterized by a reconstructed (001) bilayer of rutile TiO2, while ultrathin TiO2 nanotubes can be built by rolling up a TiO2NS. These nanotubes are predicted to have high stability, large Young's modulus, and tunable electronic properties. A possible synthetic route toward these nanostructures is also presented.

Original languageEnglish
Pages (from-to)13610-13615
Number of pages6
JournalJournal of Physical Chemistry C
Issue number31
Publication statusPublished - 6 Aug 2009
Externally publishedYes


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