Rigorous Definition of Oxidation States of Ions in Solids

被引：49

作者：

Jiang, Lai ^{[1
]}

Levchenko, Sergey V. ^{[1
]}

Rappe, Andrew M. ^{[1
]}

机构：

[1] Univ Penn, Dept Chem, Makineni Theoret Labs, Philadelphia, PA 19104 USA

来源：

PHYSICAL REVIEW LETTERS | 2012年 / 108卷 / 16期

关键词：

POLARIZATION; PHASE; QUANTIZATION;

D O I：

10.1103/PhysRevLett.108.166403

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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.

引用

页数：5

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