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A Guided Tour Through Modern Charge Density Analysis Read chapter Read first chapter

2012 | OriginalPaper | Chapter

18. Bonding Changes Along Solid-Solid Phase Transitions Using the Electron Localization Function Approach

Authors : Julia Contreras-García, Miriam Marqués, Bernard Silvi, José M. Recio

Published in: Modern Charge-Density Analysis

Publisher: Springer Netherlands

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Abstract

Recent computational developments on the application of the Electron Localization Function in the solid state allow to perform a rich characterization of chemical changes along phase transitions induced by thermodynamic variables in crystals. Chemical entities, in the sense of the Lewis theory, can be idengified and classified according to the role they play in these processes. Covalent (SiO2), ionic (BeO), molecular (CO2, O2), and metallic (Na, K) systems have been selected to illustrate the ability of ELF to gain insight into the global understanding of the transformations. Detailed topological analysis of the bonding reconstruction process clearly distinguishes transitions where the bonding nature of the solid is not altered, and just a reorganization takes place, to those where the chemical pattern suffers a dramatic change. We have highlighted the close relationship between energy, structure and bonding across several transition pathways and how ELF can be of help to anticipate pressure induced emerging structures and to discard among competitive transition mechanism

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previous chapter Electron Density Topology of Crystalline Solids at High Pressure
next chapter Multi-temperature Electron Density Studies
Appendix
Available only for authorised users
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Metadata
Title
Bonding Changes Along Solid-Solid Phase Transitions Using the Electron Localization Function Approach
Authors
Julia Contreras-García
Miriam Marqués
Bernard Silvi
José M. Recio
Copyright Year
2012
Publisher
Springer Netherlands
Book
Modern Charge-Density Analysis

Print ISBN: 978-90-481-3835-7

Electronic ISBN: 978-90-481-3836-4

Copyright Year: 2012

DOI
https://doi.org/10.1007/978-90-481-3836-4_18

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