Role of cationic size in the optical properties of the LiCl crystal surface: theoretical study.
The size of the cations (either Ca(2+), Sr(2+), Ga(+), or Au(+)) at the F(A1)-type color centers on the (100) surface of LiCl crystal plays an important role in the optical properties of this surface. In this work, double-well potentials at this surface were investigated using ab initio quantum mechanical methods. Quantum clusters were embedded in simulated Coulomb fields that closely approximate the Madelung fields of the host surface, and the ions that were the nearest neighbors to the F(A1) site were allowed to relax to equilibrium. The calculated Stokes-shifted optical transition bands, optical-optical conversion efficiency, and relaxed excited states of the defect-containing surface, as well as the orientational destruction of the color centers, recording sensitivity, exciton (energy) transfer, and the Glasner-Tompkins empirical relation were all found to be sensitive to the size of the dopant cation.
Department of Chemistry, Faculty of Science, Zagazig University, Zagazig, Egypt.
Wael Salah
WS
Abdel Halim
Noha
N
Abdullah
Safaa
S
Abdel-Aal
A S
AS
Shalabi
D002118:Calcium / Q000737:chemistry*; D002412:Cations; D003198:Computer Simulation; D003461:Crystallography; D004735:Energy Transfer; D005708:Gallium / Q000737:chemistry*; D006046:Gold / Q000737:chemistry*; D018021:Lithium Chloride / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D055620:Optical Phenomena; D011789:Quantum Theory; D013324:Strontium / Q000737:chemistry*; D013499:Surface Properties; D013816:Thermodynamics
D002412:Cations; D006046:Gold; D005708:Gallium; D018021:Lithium Chloride; D002118:Calcium; D013324:Strontium