Cylindrical-wave method in theory of pristine and metal-doped nanotubes and nanowires

摘要

The linear augmented-cylindrical-wave (LACW) method was suggested, elaborated, and implemented as software for calculation of the electronic structure of inorganic polymers with approximate cylindrical symmetry, such as pristine and metal-doped nanotubes. Consideration was carried out in the muffin-tin (MT) and local density functional approximations for the electron potential. The analytical expressions for the Hamiltonian matrix elements and overlap integrals were found. The LACW method was applied to calculation of the band structure of carbyne, linear chains formed by 3d metals, pristine and metal-intercalated carbon and boron-nitrogen nanotubes. Introducing transition-metal atoms into the interior of nanotubes was found to change the character of the conductivity of nanowires, which can be used for creating nanosized heterojunctions.