Sensing behavior of acetone vapors on TiO₂ nanostructures — application of density functional theory

• Published in: Condensed Matter Physics
• Date: 2017
• Main Authors: Nagarajan, V., Sriram, S., Chandiramouli, R.
• Format: Article
• Language: English
• Published: Інститут фізики конденсованих систем НАН України 2017
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/157033
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: Sensing behavior of acetone vapors on TiO₂ nanostructures — application of density functional theory / V. Nagarajan, S. Sriram, R. Chandiramouli // Condensed Matter Physics. — 2017. — Т. 20, № 4. — С. 43708: 1–13. — Бібліогр.: 45 назв. — англ.

The electronic properties of TiO₂ nanostructure are explored using density functional theory. The adsorption properties of acetone on TiO₂ nanostructure are studied in terms of adsorption energy, average energy gap variation and Mulliken charge transfer. The density of states spectrum and the band...