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Theoretical Study as Nano Structure for Nitrogen Phenanthrene Molecules (crystal) Group: by B3YP-DFT

Author : Maan Ab.Saleh Almamory , Oday H. AL-Bodairy, Nihad Abdulameer Salih ,Ishraq Abdul Amir Saleh , Alyaa . H . A and Hakiema Salman Jabour

Pages : 308-311
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In this work, five molecules are optimized at B3YP/6-31G** density functional theory (DFT). Phenanthrene molecule was a reference. The electronic properties nano structure of Nitrogen Phenanthrene molecules group were investigated depending; include the bond molecules , nano structure for crystal, total energy, electronic states, electron affinity, chemical hardness, softness and electrophlicity index.Adding the fluorine atoms to the original ring (Phenanthrene molecule) leads to decrease the energy gap and the hardness of the molecule. The results show that these molecules are more effective with small energy gap compared with Phenanthrene molecule. This may indicates that these structures represent new electronic materials. The vibrational frequencies of Nitrogen Phenanthrene molecules group supplies new data.

Keywords: DFT, energy gap, ionization potential, hardness and IR- spectrum.

Article published in International Journal of Current  Engineering  and Technology, Vol.4,No.1 (Feb- 2014)




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