Issue 14, 2013
From the journal:

Physical Chemistry Chemical Physics

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

Timur R. Galeev,‡a   Benjamin D. Dunnington,‡b   J. R. Schmidt*b  and  Alexander I. Boldyrev*a  

* Corresponding authors

a Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322, USA
E-mail: a.i.boldyrev@usu.edu

b Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin—Madison, 1101 University Avenue, Madison, Wisconsin 53706, USA
E-mail: schmidt@chem.wisc.edu

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

DOI
https://doi.org/10.1039/C3CP50350J
Article type
Paper
Submitted
25 Jan 2013
Accepted
19 Feb 2013
First published
20 Feb 2013

Phys. Chem. Chem. Phys., 2013,15, 5022-5029

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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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