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فهرست مقالات

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

نویسنده:

علمی-پژوهشی (وزارت علوم) (12 صفحه - از 45 تا 56)

کلیدواژه ها :

structure ،DFT ،QTAIM ،Nitrogen Clusters ،Bonding

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


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