Surface energy for (001) TiO _2 nanosurfaces

摘要

In this work was made an investigation about bulk and surface models (at maximum 20 layers) of the TiO _2 material in the(001)direction. TiO _2 commercial sample was feature using XDR technique to determine phase and crystallites average size. Bulk and(001)surface models were simulated for TiO _2 material using DFT/B3LYP and its results were used for calculating energy surface, electronic levels, superficial atomic displacement and charge maps. Atoms of the first and second layers of the slab model showed electronic densities very well organized in the form of chains or wires.