We carried out a theoretical study of the rutile TiO2(110) surface using ab initio techniques. We investigate the effects of both surface and subsurface defects. These defects consist of a missing oxygen atom in the crystalline structure, the oxygen vacancy. We show that the defect formation energy of oxygen vacancies strongly depends on the position of the defect in the material. Our results imply that subsurface defects could play a role in the reactivity of the surface.
Influence of surface and subsurface defects on the behaviour of the rutile TiO2 (110) surface / K. J., Hameeuw; Cantele, Giovanni; Ninno, Domenico; Trani, Fabio; Iadonisi, Giuseppe. - In: PHYSICA STATUS SOLIDI. A, APPLICATIONS AND MATERIALS SCIENCE. - ISSN 1862-6300. - STAMPA. - 203:(2006), pp. 2219-2223. [10.1002/pssa.200566015]
Influence of surface and subsurface defects on the behaviour of the rutile TiO2 (110) surface
CANTELE, GIOVANNI;NINNO, DOMENICO;TRANI, FABIO;IADONISI, GIUSEPPE
2006
Abstract
We carried out a theoretical study of the rutile TiO2(110) surface using ab initio techniques. We investigate the effects of both surface and subsurface defects. These defects consist of a missing oxygen atom in the crystalline structure, the oxygen vacancy. We show that the defect formation energy of oxygen vacancies strongly depends on the position of the defect in the material. Our results imply that subsurface defects could play a role in the reactivity of the surface.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
