Published: 22 December 2020| Version 1 | DOI: 10.17632/ny25mps867.1
# 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
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.
Uniwersytet im Adama Mickiewicza w Poznaniu
Surface Science, DFT Method Application, Surface Chemical Physics