A Comparative of Quantum Mechanical Calculations on Adsorption of CClO2 by Carbon-Carbon and Aluminum-Nitride Nanotubes

نویسنده

  • A. KAZEMI BABAHEYDARI
چکیده

In this paper, is calculated structural optimization and interactions on surface nanotubes (AlN,CNT) and phosgene. Based on the optimized ground state geometries using B3LYP/6-31G* method, the NBO analysis of donor-acceptor (bondanti bond) interactions revealed that the stabilizationenergies associated with the electronic delocalization.

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تاریخ انتشار 2015