Maximum Probability Domain (MPD) analysis has been recently applied to pure covalent and ionic crystals. The present study is devoted to a first MPD analysis of semi ionic crystals, Silicon Oxide, Aluminum Oxide and Titanium Oxide. These crystals are involved in important catalytic and photo-catalytic processes occurring on their surfaces. For this reason the study has been performed on bulk crystal and on surface slab models. Also surface neutral oxygen vacancy, the F-0 surface defect, has been considered. The Electron Localization Function (ELF) analysis has also been performed, due to its holistic approach to electronic structures. (C) 2015 Published by Elsevier BM.
Electron Localization Function and Maximum Probability Domains analysis of semi-ionic oxides crystals, surfaces and surface defects / Causa, Mauro; D'Amore, Maddalena; Gentile Francesco, Silvio; Menendez, Marcos; Calatayud, Monica. - In: COMPUTATIONAL AND THEORETICAL CHEMISTRY. - ISSN 2210-271X. - 1053:SI(2015), pp. 315-321. [10.1016/j.comptc.2014.11.001]
Electron Localization Function and Maximum Probability Domains analysis of semi-ionic oxides crystals, surfaces and surface defects
Causa, Mauro;D'Amore Maddalena;
2015
Abstract
Maximum Probability Domain (MPD) analysis has been recently applied to pure covalent and ionic crystals. The present study is devoted to a first MPD analysis of semi ionic crystals, Silicon Oxide, Aluminum Oxide and Titanium Oxide. These crystals are involved in important catalytic and photo-catalytic processes occurring on their surfaces. For this reason the study has been performed on bulk crystal and on surface slab models. Also surface neutral oxygen vacancy, the F-0 surface defect, has been considered. The Electron Localization Function (ELF) analysis has also been performed, due to its holistic approach to electronic structures. (C) 2015 Published by Elsevier BM.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
