Electronic and Optical Properties of Doped and Undoped (TiO2) n Nanoparticles

• Published in: Journal of physical chemistry. C Vol. 114; no. 41; pp. 17333 - 17343
• Main Authors: Shevlin, S. A, Woodley, S. M
• Format: Journal Article
• Language: English
• Published: American Chemical Society 21.10.2010
• Subjects: C: Nanops and Nanostructures

The geometry and electronic structure of bare and anion-doped nanoscale (TiO2) n clusters, where n = 1, 2, 3, 4, 5, 6, 7, 10, and 13, were calculated using density functional theory (DFT) and time dependent density functional theory (TDDFT). Initial (TiO2) n structures were chosen from the global mi...