News Updates Thursday 27th Oct 2016 :
  • Welcome to International Press Corporation, world's leading publishers, We have served more than 10000+ authors
  • Articles are invited in engineering, science, technology, management, industrial engg, biotechnology etc.
  • Paper submission last date of Sept/Oct 2016 issue is 28 Oct 2016, Submit online or at
  • Our journals are indexed in University of Regensburg Germany, Google Scholar, Cross Reference data bases
  • Applications for reviewers are invited and can be sent directly to concerned editor's mail

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
Download PDF

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)




Call for Papers
  1. IJCET- Sept/Oct-2016 Issue

    Submission Last Date
    28 Oct 2016
  2. IJTT-Sept-2016
  3. IJAIE-Sept-2016
  4. IJCSB-Sept-2016
  • Inpressco Google Scholar
  • Inpressco Science Central
  • Inpressco Global impact factor
  • Inpressco aap

International Press corporation is licensed under a Creative Commons Attribution-Non Commercial NoDerivs 3.0 Unported License
©2010-2016 INPRESSCO® All Rights Reserved