cif2tube ¡V Algorithm for constructing nanotube and nanoscroll models from crystallographic information files

Abstract

This study developed a user-friendly program, cif2tube, to facilitate the construction of a nanotube or a nanoscroll model using an input crystallographic information file (*.cif file). This program makes it possible for users to determine several parameters used in the construction of the nanotube/nanoscroll model, including the chirality, the directions in which it will roll-up, and the interlayer spacing of the nanoscroll. The ability to vary these parameters enables the customization of the resulting models. The capability of the cif2tube program was demonstrated by constructing models of existing as well as hypothetical nanotube/nanoscroll materials. The as-generated models from cif2tube were then compared with models obtained from commercial molecular simulation packages and as-generated models that were subjected to geometric optimization and molecular dynamics simulations. We also demonstrated the capability of cif2tube in the creation of models comprising hypothetical nanotubes of perovskite, zeolite, and metal organic frameworks (MOFs). cif2tube enables the creation of a large variety of existing and novel nanotube models to facilitate the computational study of nanotube materials. ? 2016 Taiwan Institute of Chemical Engineers