Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance upgrade on Thursday 4th of May 2017 from 8.00am to 9.00am (BST).

During this time our websites will be offline temporarily. If you have any questions please use the feedback button on this page. We apologise for any inconvenience this might cause and thank you for your patience.


Issue 14, 2013
Previous Article Next Article

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

Author affiliations

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

Back to tab navigation
Please wait while Download options loads

Supplementary files

Publication details

The article was received on 25 Jan 2013, accepted on 19 Feb 2013 and first published on 20 Feb 2013


Article type: Paper
DOI: 10.1039/C3CP50350J
Citation: Phys. Chem. Chem. Phys., 2013,15, 5022-5029
  •   Request permissions

    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

Search articles by author