Evaluation of Physical Properties of B16N16 and B16N16-X(X=Cu, Cu+, Cu++)

Subject Areas : Journal of Physical & Theoretical Chemistry

M. SeyedHosseini ¹ , M. Monajjemi ² , K . Zare ³

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Received: 2015-05-04 Accepted : 2015-05-04 Published : 2012-08-01

Keywords: Electrical potential, Physical Chemistry, NMR,

Abstract :

To investigate the electromagnetic interaction of molecules inside the nanotubes, first, the structure of nanotubes B16N16 was optimized with hybrid density functional theory (B3LYP) using the EPR-II basis set, then Cu, Cu+, Cu++ were located in nanotube and we studied the total energy, band gap energy, electrical potential, changes of band gap energy in terms of total energy and dipole moment in the B16N16-X(X= Cu, Cu+, Cu++) systems. Also, to investigate the electromagnetic interaction of molecules inside the nanotubes, we studied the nuclear magnetic resonance properties (NMR) and shielding parameters between nanotubes.