Title of article
Electron Localization Function and Maximum Probability Domains analysis of semi-ionic oxides crystals, surfaces and surface defects
Author/Authors
Causà، نويسنده , , Mauro and D’Amore، نويسنده , , Maddalena and Gentile، نويسنده , , Francesco and Menendez، نويسنده , , Marcos and Calatayud، نويسنده , , Monica، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2015
Pages
7
From page
315
To page
321
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 F0 surface defect, has been considered. The Electron Localization Function (ELF) analysis has also been performed, due to its holistic approach to electronic structures.
Keywords
Surface state , Electron localization function , F-center , Crystalline oxides , Maximum Probability Domains , Surface vacancy
Journal title
Computational and Theoretical Chemistry
Serial Year
2015
Journal title
Computational and Theoretical Chemistry
Record number
2287264
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