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O 2 and Vacancy Diffusion on Rutile(110): Pathways and Electronic Properties
Author(s) -
Tilocca Antonio,
Selloni Annabella
Publication year - 2005
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200400570
Subject(s) - vacancy defect , rutile , diffusion , chemical physics , materials science , electronic structure , crystallography , chemistry , computational chemistry , thermodynamics , physics , organic chemistry
The binding structures and diffusion pathways of molecular oxygen on a defective TiO 2 (110) surface are studied by means of a recently developed first‐principles string molecular dynamics approach. A variety of molecular and dissociated O 2 adsorption states are identified and the kinetics of their interconversion is analyzed. These results, as well as calculations of the electronic properties and of scanning tunneling microscopy (STM) images, are used to discuss recent experimental observations of the interactions between surface oxygen vacancies and the adsorbed oxygen molecule.