Theoretical study for the interactions of Coronene-Y interactions by using density functional theory with hybrid function
Other Title(s)
دراسة نظرية لتأثير تفاعل مادة الكورونين مع بعض العناصر باستخدام دالة DFT
Author
Source
Issue
Vol. 13, Issue 3 (30 Sep. 2018), pp.28-41, 14 p.
Publisher
University of Thi-Qar Research and Development Department
Publication Date
2018-09-30
Country of Publication
Iraq
No. of Pages
14
Main Subjects
Abstract EN
Molecular geometry and contours have been investigated for Coronene and Coronene-Y molecules throughout the geometrical optimization procedure by using density functional theory (DFT) at 3-21G and B3LYP basis sets.
Infrared spectra (IR) demonstrates new bonds belong to Carbon -Y atoms after the interaction.
Contours show increasing electrons charges near Y atoms beyond the interaction.
Donor and acceptor properties have been studied throughout comparison highest occupied molecular orbital energies of Coronene and individual atoms.
Energyband gap for Coronene-P approach to the energy gap of Gallium Arsenide (GaAs).
Electronegativity and electrophilicity calculate to the molecules under the study.
Dipole moment and polarizability compute.
Symmetry shows new point groups after adding Y atoms to Coronene.
Density of states diagrams show the anti-ferromagnetic material property for Coronene-S and Coronene-Se.
Where Y: refer to atoms (P, S, Se, Zn, Cl, F
American Psychological Association (APA)
Jabbar, Muhammad Latif. 2018. Theoretical study for the interactions of Coronene-Y interactions by using density functional theory with hybrid function. University of Thi-Qar Journal،Vol. 13, no. 3, pp.28-41.
https://search.emarefa.net/detail/BIM-882965
Modern Language Association (MLA)
Jabbar, Muhammad Latif. Theoretical study for the interactions of Coronene-Y interactions by using density functional theory with hybrid function. University of Thi-Qar Journal Vol. 13, no. 3 (Sep. 2018), pp.28-41.
https://search.emarefa.net/detail/BIM-882965
American Medical Association (AMA)
Jabbar, Muhammad Latif. Theoretical study for the interactions of Coronene-Y interactions by using density functional theory with hybrid function. University of Thi-Qar Journal. 2018. Vol. 13, no. 3, pp.28-41.
https://search.emarefa.net/detail/BIM-882965
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 39-41
Record ID
BIM-882965