作者: Jun-Hua Hao , Yu-Fang Wang , Yu-Hua Yin , Run Jiang , Yun-Feng Wang
DOI: 10.1016/J.SOLIDSTATESCIENCES.2015.05.001
关键词: Computational chemistry 、 Mechanical properties of carbon nanotubes 、 Linear combination of atomic orbitals 、 Wurtzite crystal structure 、 Ab initio 、 Ab initio quantum chemistry methods 、 Molecular physics 、 Bond length 、 Electronic structure 、 Population 、 Materials science
摘要: Abstract Employing ab initio electronic structure calculations combined with the linear combination of atomic orbitals (LCAO) we have investigated a size dependence mechanical behavior in single-walled AlN nanotubes armchair and zigzag forms. A simple procedure construction based on wurtzite (0 0 1) slab monolayer rolling subsequent cylindrical coordinate system introduction is suggested. The present indicate that Young's modulus band gap these tubes are increased monotonically as radius increases, but decreases Al–N bond length. In addition, amount charge transfer calculated by Mulliken's population analysis introduced to explain clearly strength bonding between Al N atoms nanotubes.