An all-purpose building block: B12N12fullerene

Abstract

We have theoretically shown that the boron nitride fullerene cage B₁₂N₁₂ is an all-purpose building block for fabricating multifarious BN nanotubes. Firstly, we investigated the stability and structural of the boron nitride fullerene cage B₁₂N₁₂ and the polymerized derivatives obtained from it. Interestingly we found out that two B₁₂N₁₂ 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 B₁₂N₁₂ 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 B₁₂N₁₂. Simultaneously, after the structure optimization, the quadrangles at the juncture of the coalesced B₁₂N₁₂ 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 B₁₂N₁₂ is exothermic and thus can form very stable derivative polymers. These theoretical conclusions stimulate us to use the fullerene B₁₂N₁₂ as an all-purpose building block to construct various BN nanostructures for purpose of fundamental research and potential applications.