Diamond nanothread-based 2D and 3D materials: Diamond nanomeshes and nanofoams

JFRV Silveira and AR Muniz, CARBON, 139, 789-800 (2018).

DOI: 10.1016/j.carbon.2018.07.021

Diamond nanothreads (DNTs) are one-dimensional, fully sp(3)-bonded carbon nanostructures resulting of covalent bonding between stacked benzene molecules in a crystal, induced by application of high pressure, as demonstrated in experiments. In this work, we used classical Molecular Dynamics simulations to propose the synthesis of analogous two- and three-dimensional porous nanostructures, which we named diamond nanomeshes (DNM) and diamond nanofoams (DNF), consistently to the definition of DNTs, and computed some of their structural and mechanical properties. Two different approaches toward creation of such materials are proposed. One of them consists in interconnecting finite domains of conventional DNTs, achieved through partial surface dehydrogenation and subsequent C-C covalent bonding. The other approach considers that the formation of sp(3) C-C bonds between stacked benzene molecules under high pressure could be extended to polycyclic aromatic hydrocarbon (PAH) molecules, generating crosslinked DNT-like structures. Different atomic configurations can be achieved by varying the morphology of DNTs used in their construction, the PAH molecules, and the nature of the DNT covalent interconnections. The resulting materials exhibit an interesting combination of mechanical strength, flexibility, lightness, high porosity and high specific surface area, enabling potential applications in reinforced nanocomposites, gas storage/separation, sensors, among others. (C) 2018 Elsevier Ltd. All rights reserved.

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