An all-purpose building block: B12N12 fullerene

Abstract

We have theoretically shown that the boron nitride fullerene cage B(12)N(12) is an all-purpose building block for fabricating multifarious BN nanotubes. Firstly, we investigated the stability and structural of the boron nitride fullerene cage B(12)N(12) and the polymerized derivatives obtained from it. Interestingly we found out that two B(12)N(12) cages can spontaneously form one BN nanotube with two closed ends through the structural transformation when one cage meets another. These results indicated that the fullerene B(12)N(12) can be polymerized to build various remarkable polymers through the spontaneous structural transformation when they are together, which all have planer or tridimensional shapes with a hollow tubular structure, even at the juncture of the coalesced B(12)N(12). Simultaneously, after the structure optimization, the quadrangles at the juncture of the coalesced B(12)N(12) disappear to form a perfect surface only composed of hexagons. Then, we calculated the energy of all the considered nanostructures. The polymerization of the fullerene B(12)N(12) is exothermic and thus can form very stable derivative polymers. These theoretical conclusions stimulate us to use the fullerene B(12)N(12) as an all-purpose building block to construct various BN nanostructures for purpose of fundamental research and potential applications.