Ab Initio Modeling of MultiWall: A General Algorithm First Applied to Carbon Nanotubes.

ABSTRACT: A general, versatile and automated computational algorithm to design any type of multiwall nanotubes of any chiralities is presented for the first time. It can be applied to rolling up surfaces obtained from cubic, hexagonal, and orthorhombic lattices. Full exploitation of the helical symmetry permits a drastic reduction of the computational cost and therefore opens to the study of realistic systems. As a test case, the structural, electronic, mechanical, and transport properties of multiwall carbon nanotubes (MWCNT) are calculated using a density functional theory approach, and results are compared with those of the corresponding layered (graphene-like) precursors. The interaction between layers has a general minimum for the inter-wall distance of ≈3.4 Å, in good agreement with experiment

SUBMITTER: Marana NL 

PROVIDER: S-EPMC8279650 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature