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    Article

    Structures, stabilities, aromaticity, and electronic properties of C66 fullerene isomers, anions (C66 2−, C66 4−, C66 6−), and metallofullerenes (Sc2@C66)

    Among all the 4478 classical isomers of C66, C66(C s :0060) with the lowest number of pentagon–pentagon fusions was predicted to be the most stable isome...

    Yan-Hong Cui, Wei Quan Tian, Ji-Kang Feng, De-Li Chen in Journal of Nanoparticle Research (2010)

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    Chapter

    Electronic Properties and Reactivities of Perfect, Defected, and Doped Single-Walled Carbon Nanotubes

    After we thoroughly surveyed first-principles theoretical methods commonly employed in the studies of carbon nanotubes, we highlighted the performance of such ab inito methods on the electronic properties and rea...

    Wei Quan Tian, Lei Vincent Liu, Ya Kun Chen… in Trends in Computational Nanomechanics (2010)

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    Article

    Theoretical explorations on the armchair BN nanotube with defects

    A systematic study of armchair boron nitride nanotubes (BNNTs) with defects has been carried out within density functional theory. The effect brought by the defects is localized. The defect sites have major co...

    ** Mao Li, Wei Quan Tian, Xu Ri Huang, Chia Chung Sun… in Journal of Nanoparticle Research (2009)