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The Electronic Structure of Donor-Bridge-Acceptor: Density Functional Theory Calculations. | ||
| Journal of Univesity of Thi-Qar | ||
| Article 1, Volume 12, Issue 3, 2017, Pages 184-196 | ||
| Author | ||
| Raheem A. Jebara | ||
| Abstract | ||
| 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). | ||
| Keywords | ||
| Aviram; Ratner model; Energy gap; HOMO; LUMO; LYP | ||
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