From 1D chain to 3D network: A theoretical study on TiO2 low dimensional structures.

Abstract

We have performed a systematic study on a series of low dimensional TiO2 nanostructures under density functional theory methods. The geometries, stabilities, growth mechanism, and electronic structures of 1D chain, 2D ring, 2D ring array, and 3D network of TiO2 nanostructures are analyzed. Based on the Ti2O4 building unit, a series of 1D TiO2 nano chains and rings can be built. Furthermore, 2D ring array and 3D network nanostructures can be constructed from 1D chains and rings. Among non-periodic TiO2 chain and ring structures, one series of ring structures is found to be more stable. The geometry model of the 2D ring arrays and 3D network structures in this work has provided a theoretical understanding on the structure information in experiments. Based on these semiconductive low dimensional structures, moreover, it can help to understand and design new hierarchical TiO2 nanostructure in the future.