Abstract
The results of first principles calculations of band structure, density of states and electron density topology of ZnC2O4 crystal are presented. The calculations have been performed with WIEN2k FP LAPW ab initio package. The obtained SCF electron density has been used in calculations of Bader’s QTAIM (quantum theory of atoms in molecules) topological properties of the electron density in crystal. Additional calculations of bond orders (Pauling, Bader, Cioslowski and Mixon) and bond valences according to bond valence model have been done. The obtained results are analyzed from the point of view of the thermal decomposition process, and this analysis indicates, that most probably this compound should decompose to metal oxide, carbon oxide and carbon dioxide, in agreement with the experiment.
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Koleżyński, A., Małecki, A. First principles studies of thermal decomposition of anhydrous zinc oxalate. J Therm Anal Calorim 96, 645–651 (2009). https://doi.org/10.1007/s10973-008-9494-0
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DOI: https://doi.org/10.1007/s10973-008-9494-0