In this research, first principle calculations based on Time-Dependent Density Functional Theory (TDDFT) have been used to study the geometry structures, the binding energies and electronic properties of (TiO2)n clusters with n = 1/10. All possible structures of TiO2 clusters have been built, optimized and studied. | HNUE JOURNAL OF SCIENCE DOI Natural Sciences 2018 Volume 63 Issue 11 pp. 52-58 This paper is available online at http A TDDFT STUDY ON TiO2 CLUSTERS Duong Quoc Van and Nguyen Minh Thuy Faculty of Physics Hanoi National University of Education Abstract. In this research first principle calculations based on Time-Dependent Density Functional Theory TDDFT have been used to study the geometry structures the binding energies and electronic properties of TiO2 n clusters with n 1 10. All possible structures of TiO2 clusters have been built optimized and studied. The geometry optimization calculations indicate that almost stable structures with lowest total energies also have high symmetric shapes than the others. The calculated binding energies of stable models show that TiO 2 clusters tend to group together to form larger and more stable structures. Keywords TiO2 clusters TDDFT stable structures binding energy electronic structures. 1. Introduction TiO2 is one of the most widely used materials in science 1 and technology 2 . Recent studies show that TiO2 nanostructures give high results in photocatalytic activity 3-7 . TiO2 nanoparticles have been synthesized and applied in various regions especial in photochemical applications 8 . Photocatalytic activities of TiO2 nanoparticles have been improved by different methods the two most common are doping 9-11 and compositing with other materials 12 13 . To predict the photocatalytic activities of TiO2-based materials different models of TiO2 clusters have been created optimized and used in modified TiO2 models 14 . Xiaohui et al. 15 show that the magnetism of TiO and TiO2 clusters depend on their shapes but the stable structures had not been discussed. Chiodo et al. 16 studied the four most common types of TiO2 clusters linear chain ring rutile-like and anatase-like structures but the most stable clusters have not been clearly shown. Zhang et al. 17 created the most common .
