Graphullerite: A Thermally Conductive and Remarkably Ductile Allotrope of Polymerized Carbon.

ABSTRACT: The understanding of the fundamental relationships between chemical bonding and material properties, especially for carbon allotropes with diverse orbital hybridizations, is significant from both scientific and applicative standpoints. Here, we elucidate the influence of the intermolecular covalent bond configuration on the mechanical and thermal properties of polymerized fullerenes by performing systematic atomistic simulations on graphullerite, a newly synthesized crystalline polymer of C₆₀ with a hexagonal lattice similar to that of graphene. Specifically, we show that the polymerization of C₆₀ molecules into two-dimensional sheets (and three-dimensional layered structures) offers tunable control over their mechanical and thermal properties via the replacement of w

SUBMITTER: Dionne CJ 

PROVIDER: S-EPMC10157836 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature