Study of the geometrical optimization and energy Gap of AlAs diamondoids
Joint Authors
Khalil, Mustafa K.
Abd al-Jalil, Haydar M.
Source
Journal of Babylon University : Journal of Applied and Pure Sciences
Issue
Vol. 25, Issue 3 (30 Sep. 2017), pp.1000-1009, 10 p.
Publisher
Publication Date
2017-09-30
Country of Publication
Iraq
No. of Pages
10
Main Subjects
Abstract EN
The electronic structure of zinc blend AlAs diamondoids was investigated using density functional theory at the local spin density approximation with double zeta functions that include polarization functions (LSDA/6-31G+(d,p)).
Different sizes of diamondoids are investigated.
The investigated properties include geometrical optimization, comparison between the bond length in the different structures, density of bonds, total energy, EHOMO, ELUMO and energy gap.
The results showed that the energy gap of these structures was mostly reduced with increasing the number of Al and As atoms.
This result is in good agreement with experimental results.-
American Psychological Association (APA)
Abd al-Jalil, Haydar M.& Khalil, Mustafa K.. 2017. Study of the geometrical optimization and energy Gap of AlAs diamondoids. Journal of Babylon University : Journal of Applied and Pure Sciences،Vol. 25, no. 3, pp.1000-1009.
https://search.emarefa.net/detail/BIM-1141363
Modern Language Association (MLA)
Abd al-Jalil, Haydar M.& Khalil, Mustafa K.. Study of the geometrical optimization and energy Gap of AlAs diamondoids. Journal of Babylon University : Journal of Applied and Pure Sciences Vol. 25, no. 3 (2017), pp.1000-1009.
https://search.emarefa.net/detail/BIM-1141363
American Medical Association (AMA)
Abd al-Jalil, Haydar M.& Khalil, Mustafa K.. Study of the geometrical optimization and energy Gap of AlAs diamondoids. Journal of Babylon University : Journal of Applied and Pure Sciences. 2017. Vol. 25, no. 3, pp.1000-1009.
https://search.emarefa.net/detail/BIM-1141363
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p.1008-1009
Record ID
BIM-1141363