Title of article :
Evaluation of Physical Properties of B16N16 and B16N16-X(X=Cu, Cu+, Cu++)
Author/Authors :
SeyedHosseini, M Islamic Azad University, Tehran , Monajjemi, M Chemistry Department - Science and Research Branch - Islamic Azad University, Tehran , Zare, K Chemistry Department - Science and Research Branch - Islamic Azad University, Tehran
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.
Keywords :
Electrical potential , Physical Chemistry , NMR
Journal title :
Astroparticle Physics
