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Bader's analysis of the electron density in the Pbca enstatite-Pbcn protoenstatite phase transition

Marcello Merli, Fabrizio Nestola and Luciana Sciascia
Bader's analysis of the electron density in the Pbca enstatite-Pbcn protoenstatite phase transition
European Journal of Mineralogy (March 2011) 23 (2): 197-205

Abstract

The Bader's topological analysis of the electron density obtained via ab initio quantum mechanical simulation at Hartree-Fock and DFT level has been performed for experimentally in situ heated structures of enstatite-protoenstatite MgSiO (sub 3) . The measurements have been performed in the temperature range 1200-1400 K. The work was aimed at characterizing both the evolution of the electron arrangement in the crystal and that of the crystal-structure at the enstatite-protoenstatite phase transition in terms of topology of the electron density, with particular care about the Mg-O and the O-O bonds. The observed breaking of some chemical bonds with increasing temperature and/or due to the phase transformation have been explained, for the first time, in the light of a topological mechanism based on the Catastrophe Theory applied to the framework of the Bader's theory.


ISSN: 0935-1221
EISSN: 1617-4011
Serial Title: European Journal of Mineralogy
Serial Volume: 23
Serial Issue: 2
Title: Bader's analysis of the electron density in the Pbca enstatite-Pbcn protoenstatite phase transition
Affiliation: Universita di Palermo, Dipartimento di Chimica e Fisica della Terra ed Applicazioni alle Georisorse e ai Rischi Naturali, Palermo, Italy
Pages: 197-205
Published: 201103
Text Language: English
Publisher: Schweizerbart'sche Verlagsbuchhandlung (Naegele u. Obermiller), Stuttgart, Germany
References: 39
Accession Number: 2011-044459
Categories: Mineralogy of silicates
Document Type: Serial
Bibliographic Level: Analytic
Illustration Description: illus. incl. 3 tables
Secondary Affiliation: Universita di Padova, ITA, Italy
Country of Publication: Germany
Secondary Affiliation: GeoRef, Copyright 2017, American Geosciences Institute. Abstract, copyright, Schweizerbart'sche Verlagsbuchhandlung. Reference includes data from GeoScienceWorld, Alexandria, VA, United States
Update Code: 201125
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