Structures and electronic properties of aluminum nanowires

We report first-principle electronic-state calculations for aluminum (Al) nanowires, which receive much attention as a new device material. First-principle calculations of the periodic boundary nanowire models have been carried out by means of supercell approximation techniques with density functional theory. The stable structures of Al nanowires have been investigated by geometry optimization of model structures of various types. For each stable structure, we have discussed the properties of nanowire in detail, such as radius of wire, interatomic distances, and stability for deformation. Furthermore, the growth and the reconstruction of nanowire by adsoprtion of Al atom have been simulated. We have also discussed the electronic processes and the driving forces in the growing process of Al nanowire, in terms of the quantum mechanical energy densities based on the regional density functional theory [Tachibana, J. Chem. Phys. 115, 3497 (2001)]. They have disclosed the driving force of the stability in elect...