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Theoretical studies of thermal decomposition of anhydrous cadmium and silver oxalates

Part II. Correlations between the electronic structure and the ways of thermal decomposition

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Abstract

Detailed analysis of the results of full potential linearized augmented plane wave (FP LAPW) ab initio calculations for anhydrous silver and cadmium oxalates, reported in first part of this paper [1] has been presented. Additional calculations of Bader’s AIM (Atoms in Molecules) topological properties of the electron density, bond orders (Pauling, Bader, Cioslowski and Mixon) and bond valences according to bond valence model have been done. The obtained results show the similarities in electronic structure of both compounds and support the conclusion, that during the thermal decomposition process, these compounds should most probably decompose to metal and carbon dioxide, in agreement with the experiment.

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  1. Faculty of Materials Science and Ceramics, AGH University of Science and Technology, Al. Mickiewicza 30, 30-059, Cracow, Poland

    A. Koleżyński & A. Małecki

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  1. A. Koleżyński
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  2. A. Małecki
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Correspondence to A. Małecki.

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Koleżyński, A., Małecki, A. Theoretical studies of thermal decomposition of anhydrous cadmium and silver oxalates. J Therm Anal Calorim 96, 167–173 (2009). https://doi.org/10.1007/s10973-008-9430-3

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  • DOI: https://doi.org/10.1007/s10973-008-9430-3

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