Electron Localization Function and Maximum Probability Domains analysis of semi-ionic oxides crystals, surfaces and surface defects

被引：28
作者：
Causa, Mauro [1 ]
D'Amore, Maddalena [1 ,2 ]
Gentile, Francesco [1 ]
Menendez, Marcos [3 ,4 ,5 ,6 ]
Calatayud, Monica [4 ,5 ,6 ]
机构：
[1] Univ Naples Federico II, Dipartimento Ingn Chim Mat & Prod Ind, I-80125 Naples, Italy
[2] Univ Turin, Dipartimento Chim, Grp Chim Teor, Turin, Italy
[3] Univ Oviedo, Fac Quim, Dept Quim Fis & Analit, E-33006 Oviedo, Spain
[4] Sorbonne Univ, Univ Paris 06, UMR 7616, Chim Theor Lab, F-75005 Paris, France
[5] CNRS, UMR 7616, Chim Theor Lab, F-75005 Paris, France
[6] Inst Univ France, F-75252 Paris, France
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2015年 / 1053卷
关键词：
Crystalline oxides; Electron Localization Function; Maximum Probability Domains; Surface state; Surface vacancy; F-center; AB-INITIO; TOPOLOGICAL ANALYSIS; STABILITY;
D O I：
10.1016/j.comptc.2014.11.001
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
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收藏
页码：315 / 321
页数：7
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