Electron Localization Function and Maximum Probability Domains analysis of semi-ionic oxides crystals, surfaces and surface defects
作者： Mauro Causà , Maddalena D’Amore , Francesco Gentile , Marcos Menendez , Monica Calatayud
DOI: 10.1016/J.COMPTC.2014.11.001
关键词:
摘要: Abstract Maximum Probability Domain (MPD) analysis has been recently applied to pure covalent and ionic crystals. The present study is devoted a first MPD of semi crystals, Silicon Oxide, Aluminum Oxide Titanium Oxide. These crystals are involved in important catalytic photo-catalytic processes occurring on their surfaces. For this reason the performed bulk crystal surface slab models. Also neutral oxygen vacancy, F 0 defect, considered. Electron Localization Function (ELF) also performed, due its holistic approach electronic structures.
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