title: Modelling of Three-Dimensional Nanographene.
abstract: Monte Carlo simulations and tight-binding calculations shed light on the properties of three-dimensional nanographene, a material composed of interlinked, covalently-bonded nanoplatelet graphene units. By constructing realistic model networks of nanographene, we study its structure, mechanical stability, and optoelectronic properties. We find that the material is nanoporous with high specific surface area, in agreement with experimental reports. Its structure is characterized by randomly oriented and curved nanoplatelet units which retain a high degree of graphene order. The material exhibits good mechanical stability with a formation energy of only ∼0.3 eV/atom compared to two-dimensional graphene. It has high electrical conductivity and optical absorption, with values approaching those of graphene.
authors.affiliation: Research Unit for Nanostructured Materials Systems, Department of Mechanical and Materials Science Engineering, Cyprus University of Technology, P.O. Box 50329, Limassol, 3603, Cyprus.
authors.forename: Christos
authors.initials: C
authors.lastname: Mathioudakis
authors.affiliation: Research Unit for Nanostructured Materials Systems, Department of Mechanical and Materials Science Engineering, Cyprus University of Technology, P.O. Box 50329, Limassol, 3603, Cyprus. pantelis.kelires@cut.ac.cy.
authors.forename: Pantelis C
authors.identifier: http://orcid.org/0000-0002-0268-259X
authors.initials: PC
authors.lastname: Kelires
keywords: 3D graphene; Absorption; Conductivity; Electronic structure; Monte Carlo simulations; Rigidity; Structure; Tight-binding calculations