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

نویسندگان

  • Timur R Galeev
  • Benjamin D Dunnington
  • J R Schmidt
  • Alexander I Boldyrev
چکیده

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.

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عنوان ژورنال:
  • Physical chemistry chemical physics : PCCP

دوره 15 14  شماره 

صفحات  -

تاریخ انتشار 2013