Chiral penta-graphene nanotubes: Structure, bonding and electronic properties

Publication date: 15 May 2017 Source:Computational and Theoretical Chemistry, Volume 1108 Author(s): J.J. Quijano-Briones, H.N. Fernández-Escamilla, A. Tlahuice-Flores In this work, we carry out a computational study on the structure and electronic properties of penta-graphene nanotubes (penta-CNTs), based on a periodic plane wave-pseudopotential approach. We consider chiral structures, among zigzag and armchair structures which were reported previously. Interestingly, the energetic stability (Binding energy per atom or BEA) of chiral penta-CNTs is comparable with (n,n) penta-CNTs. In such manner that chiral (5,10) and (6,3) penta-CNTs displayed structural stability (phonon dispersion curves), while their thermal stability was sustained by Born-Oppenheimer molecular dynamics (BOMD) calculations. Moreover, penta-CNTs displayed bandgap values which are not directly related to their diameters. Graphical abstract
Source: Computational and Theoretical Chemistry - Category: Chemistry Source Type: research