Electronic and vibrational spectroscopic properties of GaAs diamondoids using Density Functional Theory - Inpressco
News Updates Tuesday 21st Aug 2018 :
  • Welcome to INPRESSCO, 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 July/Aug 2018 extended to 20 Aug 2018, Submit online or at editor.ijcet@inpressco.com
  • Our journals are indexed in NAAS, University of Regensburg Germany, Google Scholar, Cross Ref etc.
  • DOI is given to all articles

Electronic and vibrational spectroscopic properties of GaAs diamondoids using Density Functional Theory


Author : Mohammed T. Hussein, Mudar A. Abdulsattar and Hadeel .A. Hameed

Pages : 150-156
Download PDF
Abstract

In the present work we study the electronic structure, FTIR and Raman spectra of GaAs diamondoids structure as a function of particle size and shape by using density functional theory at the generalized gradient approximation level of Perdew, Burke and Emzhof (PBE), through Gaussian 09 program with 3-21G basis states. The frequencies in the vibrational spectrum are analyzed against reduced masses, force constants and intensities of vibration. The results show that both total energy and energy gap decrease in their value as the nanocrystals cluster grow in size. Diamondoids structure molecule used to vary the nanoparticals size being of standard shape and size. Diamondoids have the least surface effects so the trends can point towards bulk properties. Results showed that GaAs bond lengths generally decrease as the number of cages increases with remarkable dependence on the shape of the diamondoids molecules. Tetrahedral angles and bond lengths are used to compare different sizes of GaAs diamondoids molecules.

Keywords: GaAs, diamondoids structures, DFT , infrared spectroscopy.

Article published in International Journal of Advance Industrial Engineering, Vol.2, No.4 (Dec-2014)

 

Call for Papers
  1. IJCET- July/Aug 2018 Issue

    Submission Last Date
    20 Aug
  2. DOI is given to all articles
  3. Current Issue
  4. IJTT-Sept-2018
  5. IJAIE-Sept-2018
  6. IJCSB-Sept-2018
  • 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
©2010-2018 INPRESSCO® All Rights Reserved