Oxygenation mediating the valence density-of-states and work function of Ti(0001) skin
Date of Issue
2015School
School of Electrical and Electronic Engineering
Version
Accepted version
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.
Subject
DRNTU::Science::Chemistry::Physical chemistry
Type
Journal Article
Series/Journal Title
Physical chemistry chemical physics
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].
Collections
http://dx.doi.org/10.1039/C4CP05985A
Get published version (via Digital Object Identifier)
