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- 저자 : T.F.El-Essawy (검색결과 1 건)
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A.S.Shalabi,T.F.El-Essawy,M.M.Assem,S.Abdel-Aal,A.M.El-Mahdy 한국물리학회 2002 Current Applied Physics Vol.2 No.2
An attempt has been made to examineFA(Gaþ ;Inþ ;Tlþ ) tunable laser activity and adsorptivity of halogen atoms (F;Cl;Br;I;At)at the (001) surface of KCl crystal using an embedded cluster model, CIS and density functional theory calculations with eectivecore potentials. The ion clusters were embedded in a simulated Coulomb eld that closely approximates the Madelung eld at thehost surface. The nearest neighbor ions to the defect site were then allowed to relax to equilibrium. Based on the calculated strengthFA(Tlþ ) center was found to be the most laser active inagreement with the experimental observation that the optical emissions ofFA(Inþ ) and FA(Gaþ ) centers were strongly quenched.The disappearance of the anisotropy and np splitting observed in the absorption ofFA(Gaþ ;Inþ ;Tlþ ) centers were monotonicallyincreasing functions of the size of the impurity cation. TheFA(Gaþ ;Inþ ;Tlþ ) defect formation energies followed the orderFAðGaþ Þ> FAðInþ Þ> FAðTlþ Þ. The GlasnerTompkins empirical relationship between the principal optical absorption ofFcentersin solids and the fundamental absorption of the host crystal was generalized to include the positive ion species. As far as the ad-sorptivity of the halogen atoms is concerned, theF and FA(Inþ ;Tlþ physical adsorption to chemical adsorption. The adsorption energies were monotonically increasing functions of the electroneg-ativity of the halogen and the amount of charge transferred from the defect-free surface. The calculated adsorption energies wereexplainable in terms of the electron anity, the eective nuclear charge and the electrostatic potentials at the surface. The spinpairing mechanism played the dominant role in the course of adsorbatesubstrate interactions and the KCl defect-free surface can bemade semiconducting byF or FA(Inþ ;Tlþ ) surface imperfections.. 2001 Elsevier Science B.V. All rights reserved.
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