QTAIM study of Bonding and Structure of Pure Atomic Clusters,Part III : Nn Clusters (n= 4,6)

Subject Areas : Journal of Physical & Theoretical Chemistry

Seyed Abdolreza Sadjadi ¹ , Gholam Hossein Shafiee ² , Amin Ebadi ³

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Received: 2015-05-09 Accepted : 2015-05-09 Published : 2008-05-01

Keywords: Nitrogen Clusters, DFT, QTAIM, Structure, Bonding,

Abstract :

DFT and QTAIM computations have been performed on numbers of pure nitrogen cluster speciesi.e. Nn (n = 4, 6) for investigating the structure and bonding. This study is critical since thesemolecules have been nominated as the good synthetic targets of High Energy Materials (HEM).0nthe other hand the decomposition mechanism is closely depends on the bonding pattern. Thislatter concept was searched via modem theory of Atoms in molecules (QTAIM) since theconventional methods were found to be incapable for describing the structure and bond in theseatomic clusters.