The reliability of several empirical electro-negativity-based methods were tested for calculating the charge distribution in amorphous materials. The formalisms proposed by Pauling, Sanderson, Parr and Pearson, Gasteiger and Mortier were evaluated. Different degrees of correlation were found between the X-ray photoelectron spectra and the calculated charges. The Electronegativity Equalization Method developed by Mortier et. al. gave the best correlation with the O(1s) binding energies
Determination of the electric charge distribution in an amorphous material. I. Choice of the theoretical model and correlation with XP spectra
Speranza, Giorgio
2004-01-01
Abstract
The reliability of several empirical electro-negativity-based methods were tested for calculating the charge distribution in amorphous materials. The formalisms proposed by Pauling, Sanderson, Parr and Pearson, Gasteiger and Mortier were evaluated. Different degrees of correlation were found between the X-ray photoelectron spectra and the calculated charges. The Electronegativity Equalization Method developed by Mortier et. al. gave the best correlation with the O(1s) binding energiesFile in questo prodotto:
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