Department of Chemistry, Faculty of Science, Zagazig University, Zagazig, Egypt.
J Mol Model. 2012 Jun;18(6):2493-500. doi: 10.1007/s00894-011-1269-z. Epub 2011 Oct 28.
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.
在 LiCl 晶体（100）表面的 F(A1)-型色心处，阳离子（Ca(2+)、Sr(2+)、Ga(+)或 Au(+)）的大小对该表面的光学性质起着重要作用。在这项工作中，使用从头算量子力学方法研究了该表面的双势阱。量子簇被嵌入到模拟的库仑场中，这些库仑场非常接近宿主表面的Madelung 场，并且与 F(A1)位最接近的离子被允许弛豫到平衡。计算得出的斯托克斯频移光学跃迁带、光-光转换效率以及含缺陷表面的弛豫激发态，以及色心的取向破坏、记录灵敏度、激子（能量）转移和 Glasner-Tompkins 经验关系，都被发现对掺杂阳离子的大小敏感。
