Surface energy for (001) TiO2 nanosurfaces

Química Nova

Itajara Minérios Ltda, Ponta Grossa, Brasil¹  Lazaro, Sergio de¹  Universidade Estadual de Ponta Grossa, Ponta Grossa, Brasil¹  Tebcherani, Sergio Mazureck¹  Universidade Estadual Paulista, Araraquara, Brasil¹  Berger, Danielle¹  Kubaski, Evaldo Toniolo¹  Varela, José Arana¹  Penteado, Renato Ferras¹ 

关键词: DFT;    TiO2;    rutile.;   

DOI  :  10.1590/S0100-40422012000500011

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 摘 要 】

In this work was made an investigation about bulk and surface models (at maximum 20 layers) of the TiO2 material in the (001) direction. TiO2 commercial sample was feature using XDR technique to determine phase and crystallites average size. Bulk and (001) surface models were simulated for TiO2 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.

【 授权许可】

Unknown