Szczegóły publikacji
Opis bibliograficzny
Theoretical studies of thermal decomposition of anhydrous cadmium and silver oxalates. Pt. 1, Electronic structure calculations / A. KOLEŻYŃSKI, A. MAŁECKI // Journal of Thermal Analysis and Calorimetry ; ISSN 1388-6150. — Tytuł poprz.: Journal of Thermal Analysis ; ISSN: 0368-4466. — 2009 — vol. 96 no. 1, s. 161–165. — Bibliogr. s. 165. — Publikacja dostępna online od: 2009-01-13. — 18th annual workshop and exhibition of the Canadian-Thermal-Analysis-Society
Autorzy (2)
Słowa kluczowe
Dane bibliometryczne
| ID BaDAP | 45889 |
|---|---|
| Data dodania do BaDAP | 2009-07-14 |
| Tekst źródłowy | URL |
| DOI | 10.1007/s10973-008-9429-9 |
| Rok publikacji | 2009 |
| Typ publikacji | referat w czasopiśmie |
| Otwarty dostęp |  |
| Czasopismo/seria | Journal of Thermal Analysis and Calorimetry |
Abstract
The results of first principles calculations of band structure, density of states and electron density topology of CdC(2)O(4) and Ag(2)C(2)O(4) crystals are presented. The calculations have been performed with WIEN2k ab initio program, using highly precise full potential linearized augmented plane wave (FP LAPW) method within Density Functional Theory formalism. The obtained SCF electron density has been used in calculations of Bader's AIM (atoms in molecules) topological properties of the electron density in crystal. The obtained results show important similarities in electronic structure and electron density topology of both compounds and allow supposing, that during the thermal decomposition process these compounds should behave similarly, which is in agreement with the experiment.
