The electronic structure of donor-bridge-acceptor : density functional theory calculations
Author
Source
Issue
Vol. 12, Issue 3 (30 Sep. 2017), pp.184-196, 13 p.
Publisher
University of Thi-Qar Research and Development Department
Publication Date
2017-09-30
Country of Publication
Iraq
No. of Pages
13
Main Subjects
Information Technology and Computer Science
Abstract EN
Aviram-Ratner model was used to designing donor-nanobridge-acceptor D-NB-A molecular electronic system.
Geometrical parameters and energies for the D-NB-A molecular system were investigated by the three parameters Lee-Yang-Parr density functional theory B3LYP/DFT Calculations.
The LUMO-HOMO energy gap for the D-NB-A showed that the substituents adding to the phenyl ring lead to a new electronic material and the D-NB-A molecular system has a suitable small energy gap.
The results showed that the new D-NB-A molecular system is more reactive in charge transfer processes compared with it is components (donor and acceptor).
American Psychological Association (APA)
Jabarah, Rahim A.. 2017. The electronic structure of donor-bridge-acceptor : density functional theory calculations. University of Thi-Qar Journal،Vol. 12, no. 3, pp.184-196.
https://search.emarefa.net/detail/BIM-795224
Modern Language Association (MLA)
Jabarah, Rahim A.. The electronic structure of donor-bridge-acceptor : density functional theory calculations. University of Thi-Qar Journal Vol. 12, no. 3 (Sep. 2017), pp.184-196.
https://search.emarefa.net/detail/BIM-795224
American Medical Association (AMA)
Jabarah, Rahim A.. The electronic structure of donor-bridge-acceptor : density functional theory calculations. University of Thi-Qar Journal. 2017. Vol. 12, no. 3, pp.184-196.
https://search.emarefa.net/detail/BIM-795224
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 194-196
Record ID
BIM-795224