![](/images/graphics-bg.png)
Investigate of the energy gap, ionic charge and infrared spectra (IR) of ge nanocrystals
Author
Source
Journal of Babylon University : Journal of Applied and Pure Sciences
Issue
Vol. 27, Issue 3 (30 Jun. 2019), pp.151-160, 10 p.
Publisher
Publication Date
2019-06-30
Country of Publication
Iraq
No. of Pages
10
Main Subjects
Abstract EN
Density functional theory (DFT) has been used in this work at the B3LYP level with (6-31G**) basis set to find out Energy Gap, Ionic Charge and Infrared Spectra (IR) of Ge Nanocrystals for crystal 8, 16 , 54 , 64 and 128 atoms, the study shows that the energy gap decrease with increasing of the number of atoms in crystal which have the same lattice constant approximately .
While the atomic charge is studied for two states, the 8 and 64 atoms oxygenated surfaces, the results show that there is a gradient of net charge from the oxygen atoms on the surface toward the Ge atoms at the center of each crystal, According to Infrared spectra there are two types of stretching vibration, symmetric and asymmetric, the symmetric stretching happens when the bonds of the same atoms vibrate in the same phase which appear as peak point, and the asymmetric stretching happens when the bonds vibrate in different phases which appear as bottom point.
American Psychological Association (APA)
Husayn, Husayn Fadl. 2019. Investigate of the energy gap, ionic charge and infrared spectra (IR) of ge nanocrystals. Journal of Babylon University : Journal of Applied and Pure Sciences،Vol. 27, no. 3, pp.151-160.
https://search.emarefa.net/detail/BIM-1088050
Modern Language Association (MLA)
Husayn, Husayn Fadl. Investigate of the energy gap, ionic charge and infrared spectra (IR) of ge nanocrystals. Journal of Babylon University : Journal of Applied and Pure Sciences Vol. 27, no. 3 (2019), pp.151-160.
https://search.emarefa.net/detail/BIM-1088050
American Medical Association (AMA)
Husayn, Husayn Fadl. Investigate of the energy gap, ionic charge and infrared spectra (IR) of ge nanocrystals. Journal of Babylon University : Journal of Applied and Pure Sciences. 2019. Vol. 27, no. 3, pp.151-160.
https://search.emarefa.net/detail/BIM-1088050
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 158-160
Record ID
BIM-1088050