Interactions of same-row oxygen vacancies on rutile TiO_2(110)

摘要

Based on a dipolar-elastic model for oxygen vacancies on rutile (110), we evaluated analytically the overall energy of a periodic array of two vacancies and extracted the interaction parameters from total-energy density functional theory (DFT) calculations. Our calculations show that the dipole model holds for next-nearest-neighbor vacancies and beyond. The elastic-dipolar interaction vanishes for adjacent vacancies, but they still experience an electrostatic repulsion. The proposed interaction model predicts a vacancy separation distribution that agrees well with that determined in our ultrahigh vacuum scanning tunneling microscopy experiments, and provides a perspective for understanding earlier DFT reports.