TiO2_110x-CNT66Y.all_Δφ.ANI

Published: 22-12-2020| Version 1 | DOI: 10.17632/ny25mps867.1
Contributor:
Tomasz Kostyrko

Description

# this file includes the 5 optimized structures of CNT(6,6) at a rutile (110) surface as described # in a paper: "A tight-binding model of a carbon nanotube interacting with TiO2 rutile (110)" # by Tomasz Kostyrko, accepted to Applied Surface Science # the optimized structures correspond to different rotations of the CNT # around its longitudinal symmetry axis # the angles of rotation are in sequence: 0,5,10,15,20 degrees # recommended viewer: jmol

Files

Steps to reproduce

Spatial structures of an armchair carbon nanotube (6,6) at a (110) TiO2 rutile surface were computed with the SIESTA program implementing the density functional theory.