CARBON NANOCOILS: STRUCTURE AND STABILITY

We have constructed a model of single-wall helically coiled carbon nanotubes by means of graph theory and topological coordinates method. After obtaining three-dimensional coordinates of the atoms we proceed with the relaxation by successive application of the following methods: 1) harmonic approximation; 2) molecular mechanics based on the Brenner potential; and 3) density functional tight binding (DFTB). Finally, by DFTB and line group symmetry implemented POLSym code, we calculate total and cohesive energy of the obtained fully relaxed structures of CNCs.We have constructed a model of single-wall helically coiled carbon nanotubes by means of graph theory and topological coordinates method. After obtaining three-dimensional coordinates of the atoms we proceed with the relaxation by successive application of the following methods: 1) harmonic approximation; 2) molecular mechanics based on the Brenner potential; and 3) density functional tight binding (DFTB). Finally, by DFTB and line group symmetry implemented POLSym code, we calculate total and cohesive energy of the obtained fully relaxed structures of CNCs