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Issue 14, 2013
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Solid state adaptive natural density partitioning: a tool for deciphering multi-center bonding in periodic systems

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Abstract

A new tool to elucidate chemical bonding in bulk solids, surfaces and nanostructures has been developed. Solid State Adaptive Natural Density Partitioning (SSAdNDP) is a method to interpret chemical bonding in terms of classical lone pairs and two-center bonds, as well as multi-center delocalized bonds. Here we extend the domain of AdNDP to bulk materials and interfaces, yielding SSAdNDP. We demonstrate the versatility of the method by applying it to several systems featuring both localized and many-center chemical bonding, and varying in structural complexity: boron α-sheet, magnesium diboride and the Na8BaSn6 Zintl phase.

Graphical abstract: Solid state adaptive natural density partitioning: a tool for deciphering multi-center bonding in periodic systems

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Article information


Submitted
25 Jan 2013
Accepted
19 Feb 2013
First published
20 Feb 2013

Phys. Chem. Chem. Phys., 2013,15, 5022-5029
Article type
Paper

Solid state adaptive natural density partitioning: a tool for deciphering multi-center bonding in periodic systems

T. R. Galeev, B. D. Dunnington, J. R. Schmidt and A. I. Boldyrev, Phys. Chem. Chem. Phys., 2013, 15, 5022
DOI: 10.1039/C3CP50350J

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