Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/96205
Title: Oxygenation mediating the valence density-of-states and work function of Ti(0001) skin
Authors: Sun, Chang Qing
Li, Lei
Meng, Fanling
Tian, Hongwei
Hu, Xiaoying
Zheng, Weitao
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
http://hdl.handle.net/10220/38457
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:
File Description SizeFormat 
Oxygenation mediating the valence density-of-states and work function.pdf1.07 MBAdobe PDFThumbnail
View/Open

Google ScholarTM

Check

Altmetric

Items in DR-NTU are protected by copyright, with all rights reserved, unless otherwise indicated.