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20 August 2009 Electron structure of AgCl nanocrystal with silver ion adsorbed on atomic-rough surface and quantum transitions
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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].
© (2009) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE). Downloading of the abstract is permitted for personal use only.
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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