Carbon nanothreads from polycyclic aromatic hydrocarbon molecules

One-dimensional sp(3) carbon nanothreads derived from polycyclic aromatic hydrocarbon (PAH) molecules are proposed and investigated using ab-initio Density Functional Theory calculations and classical Molecular Dynamics simulations. These differ from nanothreads synthesized from benzene with respect to their diameter and surface morphology, due to variations in size and atomic structure of the precursor molecules. A series of possible atomic configurations analogous to those of conventional carbon nanothreads are proposed, and their stability and mechanical properties are evaluated. The PAH-based DNTs are as strong as conventional nanothreads under tensile strain, exhibiting higher 1D ultimate strength and bending modulus due to their larger diameters. Possible reaction pathways toward formation of naphthalene-derived nanothreads are investigated, indicating the feasibility of synthesizing such materials, which are potential candidates for use in reinforced nanocomposites, nanofibers, sensors and other applications. (C) 2018 Elsevier Ltd. All rights reserved.