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

Mauro Causa; MADDALENA D'AMORE; Gentile Francesco Silvio; Menendez Marcos; Calatayud Monica

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 Causa, MADDALENA D'AMORE, Gentile Francesco Silvio, Menendez Marcos, Calatayud Monica

Dipartimento di Scienze e Innovazione Tecnologica

Risultato della ricerca: Contributo su rivista › Articolo in rivista › 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 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.

Lingua originale	Inglese
pagine (da-a)	315-321
Numero di pagine	7
Rivista	Computational and Theoretical Chemistry
Volume	1053
DOI	https://doi.org/10.1016/j.comptc.2014.11.001
Stato di pubblicazione	Pubblicato - 2015

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Accesso al documento

10.1016/j.comptc.2014.11.001

https://hdl.handle.net/11579/200163

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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 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.",

author = "Mauro Causa and MADDALENA D'AMORE and Silvio, {Gentile Francesco} and Menendez Marcos and Calatayud Monica",

year = "2015",

doi = "10.1016/j.comptc.2014.11.001",

language = "English",

volume = "1053",

pages = "315--321",

journal = "Computational and Theoretical Chemistry",

issn = "2210-271X",

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

AU - Causa, Mauro

AU - D'AMORE, MADDALENA

AU - Silvio, Gentile Francesco

AU - Marcos, Menendez

AU - Monica, Calatayud

PY - 2015

Y1 - 2015

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 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.

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 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.

UR - https://iris.uniupo.it/handle/11579/200163

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