Structures and Electronic Propertie s of Aluminium Na nowires E ncapsula ted in Sin gle-walled Boron N itride H-capped an d open en d Nanotube

Boron nitride (BN ) nanotubes have attracted much attention in recent years due to their unique struct ures and se miconductive properties[۱,۲] . Similar to carbon nano tubes in atomic struct ure, BN nanotubes with quasi-one-dimensional nanostruct ures and hollow interiors are very p romising po tential for a pplications in nanoelectronic devices and cold electron emitters. Nanotubes filled with chosen materials can lead to one-dime nsional na nostructures with exciti ng new applications. L ots of investigations have focused on hollow interior of carbon nanot ubes [۳,۴] , and have proved that materials encapsulated in single-walled carbon nanot ubes show novel pro perties quite direrent from their bulk counterpart for their dimensional nature and the nanoscale structures. N owadays, molecular sim ulations are well suited to study th e nanowires embedded in nanotubes[۳] . So we discussed the structures and electr onic properties using density functional th eory (DFT) of Alumi nium nanowires encapsulated in single-wall BN nanotubes. The results in this paper are helpful for better under standing of the electronic transport behavior of Al under confinement of single-w alled BN na notubes. From the DOSs, it can be seen the Al nanowires a re conducti ve in nano-scale.