Мирошниченко Ольга: Дипломный проект
Abstract
In this work -OH adsorption on anatase nanocluster surface is studied. The aim is to perform first principles calculations for –OH groups attached to TiO_2 nanoparticles. With these calculations effect on the electronic structure and optical properties of the nanoparticles is studied. Titanium dioxide is widely used in industry, medicine, food industry and other areas due to its useful properties, which makes it an interesting object to study. The –OH groups are always present on TiO_2 surface, therefore study of their effect on nanoparticles is very important. First we have a look at some information about titanium dioxide. After that methods of density functional calculations will be discussed and results of background research of the preferable sites where –OH groups stick will be introduced. Then there is a brief look at numerical details used in calculations, which are performed using GPAW package, and after that, the results of the simulations are exhibited.
