Theoretical investigations of sp-sp2 hybridized zero-dimensional fullerenynes

Widely recognized as the quintessential material, sp(2) hybridized carbon material with low dimensions, such as zero-dimensional fullerene, one-dimensional carbon nanotube and two-dimensional graphene, has already compiled an impressive list of superlatives. Quite recently, one-dimensional sp-sp(2) hybridized carbon tubular arrays with a wall thickness of about 40 nm and two-dimensional carbon films with the average thickness of 970 nm have been synthesized successfully. Thus, we expect that the existence of a sp-sp(2) hybridized zero-dimensional carbon allotrope is possible. A novel and stable zero-dimensional carbon allotrope (fullerenyne) with sp-sp(2) hybridization is introduced by means of density functional theory calculation and molecular dynamics confirmation. Unique porous characteristic C(96) fullernenyne with an O(h) symmetry group exhibits exceptionally high stability. We hope that the present study will lead to a further development of a broad new class of carbon materials.