Oxidation states and ionicity
File(s)
Accepted version
Author(s)
Walsh, A
Sokol, AA
Buckeridge, J
Scanlon, DO
Catlow, CRA
Type
Journal Article
Abstract
The concepts of oxidation state and atomic charge are entangled in modern materials science. We distinguish between these quantities and consider their fundamental limitations and utility for understanding material properties. We discuss the nature of bonding between atoms and the techniques that have been developed for partitioning electron density. While formal oxidation states help us count electrons (in ions, bonds, lone pairs), variously defined atomic charges are usefully employed in the description of physical processes including dielectric response and electronic spectroscopies. Such partial charges are introduced as quantitative measures in simple mechanistic models of a more complex reality, and therefore may not be comparable or transferable. In contrast, oxidation states are defined to be universal, with deviations constituting exciting challenges as evidenced in mixed-valence compounds, electrides and highly correlated systems. This Perspective covers how these concepts have evolved in recent years, our current understanding and their significance.
Date Issued
2018-10-01
Date Acceptance
2018-08-09
Citation
Nature Materials, 2018, 17, pp.958-964
ISSN
1476-1122
Publisher
Nature Publishing Group
Start Page
958
End Page
964
Journal / Book Title
Nature Materials
Volume
17
Copyright Statement
© 2018 Springer Nature Limited. All rights reserved.
Sponsor
The Royal Society
Engineering & Physical Science Research Council (E
UK Research and Innovation
Grant Number
UF150657
W0364 EnergyMater
FITG004
Subjects
Science & Technology
Physical Sciences
Technology
Chemistry, Physical
Materials Science, Multidisciplinary
Physics, Applied
Physics, Condensed Matter
Chemistry
Materials Science
Physics
ELECTRON LOCALIZATION
POPULATION ANALYSIS
QUANTUM-MECHANICS
WANNIER FUNCTIONS
CHARGE
DENSITY
RUTILE
CRYSTALS
SOLIDS
TIO2
MD Multidisciplinary
Nanoscience & Nanotechnology
Publication Status
Published
Date Publish Online
2018-10-01