Structure reconstruction of TiO2-based multi-wall nanotubes: first-principles calculations

Structure reconstruction of TiO2-based multi-wall nanotubes: first-principles calculations.

A new method of theoretical modelling of polyhedral single-walled nanotubes based on the consolidation of walls in the rolled-up multi-walled nanotubes is proposed. Molecular mechanics and ab initio quantum mechanics methods are applied to investigate the merging of walls in nanotubes constructed from the different phases of titania. The combination of two methods allows us to simulate the stru...

Band structure engineering of TiO2 from first-principles calculations

First-principles calculations of the phase stability of TiO2

First-principles calculations of the phase stability of TiO2 Joseph Muscat, Varghese Swamy, and Nicholas M. Harrison CSIRO Minerals, Box 312, Clayton South, Victoria 3169, Australia CRCT, Ecole Polytechnique de Montreal, C.P. 6079, succursale Centre-Ville, Montreal, Quebec H3C 3A7, Canada CCLRC Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, United Kingdom and Department of Chemistry, Imp...

Electronic States of Sulfur Doped TiO2 by First Principles Calculations

Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan Graduate School of Engineering, Department of Materials Science, Tohoku University, Sendai 980-8579, Japan Department of Materials Science and Engineering, Kyoto University, Kyoto 606-8501, Japan Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan Institute of Multidisciplinary Research fo...

First-principles calculations for nitrogen-containing single-walled carbon nanotubes

We present calculations for possible configurations of nitrogen-containing single-walled carbon nanotubes and their electronic properties obtained with the ab initio tight-binding FIREBALL method. It is found that nitrogen atoms can be energetically incorporated into the carbon network in three forms: Substitution, substitution with formation of a vacancy structure, and chemical adsorption. The...