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.