Rigorous Definition of Oxidation States of Ions in Solids

Lai Jiang, Sergey V. Levchenko, and Andrew M. Rappe
Phys. Rev. Lett. 108, 166403 – Published 19 April 2012
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Abstract

We present justification and a rigorous procedure for electron partitioning among atoms in extended systems. The method is based on wave-function topology and the modern theory of polarization, rather than charge density partitioning or wave-function projection, and, as such, reformulates the concept of oxidation state without assuming real-space charge transfer between atoms. This formulation provides rigorous electrostatics of finite-extent solids, including films and nanowires.

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  • Received 19 May 2009

DOI:https://doi.org/10.1103/PhysRevLett.108.166403

© 2012 American Physical Society

Authors & Affiliations

Lai Jiang, Sergey V. Levchenko, and Andrew M. Rappe*

  • The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104–6323, USA

  • *rappe@sas.upenn.edu

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Vol. 108, Iss. 16 — 20 April 2012

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