Theoretical investigations of sp-sp2 hybridized zero-dimensional fullerenynes

Abstract

Widely recognized as the quintessential material, sp² 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-sp² 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-sp² hybridized zero-dimensional carbon allotrope is possible. A novel and stable zero-dimensional carbon allotrope (fullerenyne) with sp-sp² hybridization is introduced by means of density functional theory calculation and molecular dynamics confirmation. Unique porous characteristic C₉₆ 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.