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.

引用

页码：315 / 321

页数：7

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