title: Oxygenation mediating the valence density-of-states and work function of Ti(0001) skin.
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.
authors.affiliation: Department of Materials Science and Key Laboratory of Automobile Materials of MOE and State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China. wtzheng@jlu.edu.cn tianhw@jlu.edu.cn.
authors.forename: Lei
authors.initials: L
authors.lastname: Li
authors.forename: Fanling
authors.initials: F
authors.lastname: Meng
authors.forename: Hongwei
authors.initials: H
authors.lastname: Tian
authors.forename: Xiaoying
authors.initials: X
authors.lastname: Hu
authors.forename: Weitao
authors.initials: W
authors.lastname: Zheng
authors.forename: Chang Q
authors.initials: CQ
authors.lastname: Sun