Please use this identifier to cite or link to this item:
|Title:||Oxygenation mediating the valence density-of-states and work function of Ti(0001) skin||Authors:||Sun, Chang Qing
|Keywords:||DRNTU::Science::Chemistry::Physical chemistry||Issue Date:||2015||Source:||Li, L., Meng, F., Tian, H., Hu, X., Zheng, W., & Sun, C. Q. (2015). Oxygenation mediating the valence density-of-states and work function of Ti(0001) skin. Physical Chemistry Chemical Physics, 17(15), 9867-9872.||Series/Report no.:||Physical chemistry chemical physics||Abstract:||Consistency between density function theory calculations and photoelectron spectroscopy observations confirmed predictions based on the framework of bond-band-barrier (3B) correlation notation [Sun, Prog. Mater. Sci., 2003, 48, 521-685] that an oxygen adsorbate interacts with Ti(0001) skin atoms to form a tetrahedron with creation of four valence density-of-state features: O-Ti bonding electron pairs, O nonbonding lone pairs, Ti electronic holes, and Ti antibonding dipoles. Formation of the dipoles lowers the work function of the Ti(0001) skin and electron-hole generation turns the metallic Ti(0001) into the semiconductive O-Ti(0001). Findings confirm the universality of the 3B correlation in understanding the dynamics of oxygen chemisorption and the associated valence electrons involved in the process of oxidation.||URI:||https://hdl.handle.net/10356/96205
|DOI:||http://dx.doi.org/10.1039/C4CP05985A||Rights:||© 2015 the Owner Societies 2015. This is the author created version of a work that has been peer reviewed and accepted for publication in Physical Chemistry Chemical Physics, published by Royal Society of Chemistry on behalf of the Owner Societies. It incorporates referee’s comments but changes resulting from the publishing process, such as copyediting, structural formatting, may not be reflected in this document. The published version is available at: [http://dx.doi.org/10.1039/C4CP05985A].||Fulltext Permission:||open||Fulltext Availability:||With Fulltext|
|Appears in Collections:||EEE Journal Articles|
Files in This Item:
|Oxygenation mediating the valence density-of-states and work function.pdf||1.07 MB||Adobe PDF|
Items in DR-NTU are protected by copyright, with all rights reserved, unless otherwise indicated.