A QTAIM study on carbon-doping at different sites of (۸, ۰) BNNTs

In recent years, many researc h interests w ere focused on boron nitride nanot ubes (BNNT s), as isomorphic analog of the carbon nanotubes (CNT s), due to their uniqu e and important prope rties ideal for structural and electronic applications [۱]. There are many simil arities between CNTs a nd BNNTs, the main d ifference b eing that B NNTs are v iewed as always being semiconduc tors with almost consta nt band gap nearly independent of tubular diameter and ch irality [۱], while CNTs can present metallic or semiconductor behavior [۲].Many studies have demonstrated that the electronic and structural properties of BNNTs can be signifi cantly influ enced by d opant atom [۳]. Although doped BNNTs have been re alized experimentally [۴], it is very hard task to verify the o rdering and distribution of dopant atoms over the atomic sites of a B NNT. It is fundamentally of importance to technology how the electr onic structur e of BNNTs can be modified through suitable doping. Here we determine the inf luence of C-doping on different site s of a repre sentative mo del of zigzag (۸,۰) BNN T.

کلیدواژه ها:

(۸ ، ۰) BNNT ، QTAIM ، Bond critical point ، Carbon-doping.