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

Mauro Causà; Maddalena D'Amore; Francesco Gentile; Marcos Menendez; Monica Calatayud

doi:10.1016/j.comptc.2014.11.001

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

Mauro Causà
, Maddalena D'Amore
, Francesco Gentile
, Marcos Menendez
, Monica Calatayud

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	315-321
Number of pages	7
Journal	Computational and Theoretical Chemistry
Volume	1053
DOIs	https://doi.org/10.1016/j.comptc.2014.11.001
Publication status	Published - 1 Feb 2015
Externally published	Yes

Keywords

Crystalline oxides
Electron Localization Function
F-center
Maximum Probability Domains
Surface state
Surface vacancy

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10.1016/j.comptc.2014.11.001

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

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.",

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T1 - Electron Localization Function and Maximum Probability Domains analysis of semi-ionic oxides crystals, surfaces and surface defects

AU - Causà, Mauro

AU - D'Amore, Maddalena

AU - Gentile, Francesco

AU - Menendez, Marcos

AU - Calatayud, Monica

PY - 2015/2/1

Y1 - 2015/2/1

N2 - 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.

AB - 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.

KW - Crystalline oxides

KW - Electron Localization Function

KW - F-center

KW - Maximum Probability Domains

KW - Surface state

KW - Surface vacancy

UR - https://www.scopus.com/pages/publications/84920872495

U2 - 10.1016/j.comptc.2014.11.001

DO - 10.1016/j.comptc.2014.11.001

M3 - Article

SN - 2210-271X

VL - 1053

SP - 315

EP - 321

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

ER -

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

Abstract

Keywords

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