Electron structure of AgCl nanocrystal with silver ion adsorbed on atomic-rough surface and quantum transitions

Yury K. Timoshenko; Valentina A. Shunina

doi:10.1117/12.826165

20 August 2009 Electron structure of AgCl nanocrystal with silver ion adsorbed on atomic-rough surface and quantum transitions

Yury K. Timoshenko, Valentina A. Shunina

Author Affiliations +

Proceedings Volume 7396, Physical Chemistry of Interfaces and Nanomaterials VIII; 73960T (2009) https://doi.org/10.1117/12.826165
Event: SPIE NanoScience + Engineering, 2009, San Diego, California, United States

Abstract

Adsorption was considered as on the atomically-rough surface (near the step and step fracture) as on the smooth surface. The electron structure of AgCl nanocrystals with the adsorbed silver ion were calculated by semiempirical tight-binding method relying on a self-consistent approach for the effective charges and dipole moments of the ions and in frame of DFT method B3LYP/HW. The quantum transitions were investigated in semiempirical approach. Visualization of the wave functions was performed for the localized states. Basing on the obtained data a conclusion is specically made that one can expect an enhancement of photoelectron localization with a decrease of the anions number in the substrate nearest to the adsorbed ion. It means that the most ecient trapping of photoelectron should occur under adsorption on a smooth surface rather than near the steps and their fractures as it was assumed previously. Also probabilities of quantum transitions for AgCl : J nanocrystal with the adsorbed silver ion were been discussed. This work is a continuation of paper [1].

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Yury K. Timoshenko and Valentina A. Shunina "Electron structure of AgCl nanocrystal with silver ion adsorbed on atomic-rough surface and quantum transitions", Proc. SPIE 7396, Physical Chemistry of Interfaces and Nanomaterials VIII, 73960T (20 August 2009); https://doi.org/10.1117/12.826165

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