Oxygenation mediating the valence density-of-states and work function of Ti(0001) skin

• Main Authors: Sun, Chang Qing, Li, Lei, Meng, Fanling, Tian, Hongwei, Hu, Xiaoying, Zheng, Weitao
• Other Authors: School of Electrical and Electronic Engineering
• Format: Article
• Language: English
• Published: 2015
• Subjects: DRNTU::Science::Chemistry::Physical chemistry
• Online Access: https://hdl.handle.net/10356/96205; http://hdl.handle.net/10220/38457
• Institution: Nanyang Technological University

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.