Theoretical study of TiO2 surfaces |
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| Institution: | 1. Department of Community Medicine and Health Care, University of Connecticut School of Medicine, 263 Farmington Avenue, MC 6325, Farmington, CT 06030-6325, USA;2. Department of Public Health, Temple University, Health Sciences Campus 3rd Floor, Jones Hall, 1316 W. Ontario Street, Philadelphia, PA 19140, USA;3. Department of Geography and Environment, Rowan University, 201 Mullica Hill Road, Glassboro, NJ 08028, USA;4. New Jersey Institute for Successful Aging, Rowan University School of Osteopathic Medicine, Suite 2300 UDP, 42 E. Laurel Rd., Stratford, NJ 08084, USA;1. SGT College of Pharmacy, Shree Guru Gobind Singh Tricentenary University, Gurugram, Haryana, India;2. Faculty of Pharmacy, Uttar Pradesh University of Medical Sciences, Etwaah, Uttar Pradesh, India |
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| Abstract: | A tight-binding extended Hückel (TBEH) calculation has been performed to investigate the electronic structures of TiO2 surfaces. By analysing the density of states (DOS) of various surfaces and the orbital interactions between surface atoms, it is found that the continuous drop of the uppermost valence band peak with increasing surface defects is due to the removal of surface bridge O atoms, and that the interaction of the two Ti atoms adjacent to the O vacancy induces a defect gap state. |
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