THE ROLE OF ARTIFICIAL POLARIZATION IN OPTICAL PROPERTIES OF FA2:Sr2+ CENTER AND NO INTERACTIONS AT RbCl (001) SURFACE: AN AB INITIO STUDY

Abstract

The role of artificial polarization in two different applications of the title color center, namely optical properties of F A 2: Sr 2+ center and adsorbate–substrate interactions, is investigated by using quantum mechanical CI-singles and DFT ab initio methods. Clusters of variable sizes were embedded in the simulated Coulomb field that closely approximate the Madelung field of the host surface, and ions that were the nearest neighbors to the defect site were allowed to relax to equilibrium. The sensitivity of the calculated transition energies (Stokes shifts) of F A 2: Sr 2+ center as well as related optical properties, such as optical–optical conversion efficiency, relaxed excited states of the defect-containing surface, orientational destruction of the point defect, recording sensitivity, the Glasner–Tompkins empirical rule, and the artificial polarization were examined. The dependence of NO and ON adsorption energies at RbCl (001) surface on artificial polarization were also examined, and the results were explained in terms of electrostatic potential curves. The coadsorption of NO molecules, and the charge transfer reactions between the NO molecules and the paramagnetic chlorine vacancy on RbCl surface were considered.