title: Physical origin of general oscillation of structure, surface energy, and electronic property in rutile TiO2 nanoslab.
abstract: Titanium oxide (TiO(2)) nanostructures have been attracting consistent focus in the past few years because of their enhanced power in solar-energy conversion. Surface and interface play a crucial role in the determination of thermodynamic stability and electronic structure of TiO(2) nanostructures. The rutile (110) nanoslab (NS) has been used as a common subject to investigate the surface relaxation, defect characters, molecule adsorption, and chemically dynamic reaction of TiO(2) nanostructures. Up to date, a long-time standing issue in TiO(2) NS, i.e., the general oscillation of structure, surface energy and electronic property with changing of NS thickness, has not been clear. We have presented a comprehensive investigation on the relationship between surface and oscillation behavior in the TiO(2) (110) NS by the first-principles calculations accompanied with the wave function analysis. We clearly, for the first time, pointed out that the dipoles and surface states bonding induced by the surface-surface interactions are the physical origin of general oscillations in the TiO(2) (110) NS. Our findings not only have a new insight into the basic interactions between surfaces in TiO(2) nanostructures, but also provide useful information for tuning the photocatalytic and photovoltaic properties by surface design.
authors.affiliation: State Key Laboratory of Optoelectronic Materials and Technologies, Institute of Optoelectronic and Functional Composite Materials, School of Physics and Engineering, Sun Yat-sen University, Guangzhou, Guangdong, P R China.
authors.forename: T
authors.initials: T
authors.lastname: He
authors.forename: J L
authors.initials: JL
authors.lastname: Li
authors.forename: G W
authors.initials: GW
authors.lastname: Yang