title: The electronic structure of a single-walled aluminosilicate nanotube.
abstract: The geometric structure and electronic structure of an imogolite nanotube have been studied using density functional theory (DFT). The calculation results indicate that the deformation of the material leads to structural electric charges on the tube wall. This hydrous aluminosilicate single-walled nanotube is a wide gap semiconductor with a direct band gap, E(g)∼3.67 eV at the Γ point, which may be promising for application in optoelectronic devices. In conjunction with the DFT calculations, molecular dynamics simulations based on empirical potentials are also performed to evaluate the mechanical properties of this material.
authors.affiliation: School of Physics and Microelectronics, Shandong University, Jinan, Shandong 250100, People's Republic of China.
authors.forename: Lijuan
authors.initials: L
authors.lastname: Li
authors.forename: Yueyuan
authors.initials: Y
authors.lastname: Xia
authors.forename: Mingwen
authors.initials: M
authors.lastname: Zhao
authors.forename: Chen
authors.initials: C
authors.lastname: Song
authors.forename: Jiling
authors.initials: J
authors.lastname: Li
authors.forename: Xiangdong
authors.initials: X
authors.lastname: Liu