Some electronical properties for Coronene-Y interactions by using density functional theory (DFT)
Other Title(s)
بعض الخواص الكهربائية لتفاعل مادة كورونين-ص بواسطة استخدام نظرية كثافة الدالة
Author
Source
Journal of Basrah Researches : Sciences
Issue
Vol. 44, Issue 1A (31 Mar. 2018), pp.11-19, 9 p.
Publisher
University of Basrah College of Education for Pure Sciences
Publication Date
2018-03-31
Country of Publication
Iraq
No. of Pages
9
Main Subjects
Topics
Abstract EN
Density functional theory with hybrid functional (B3LYP) and the basis set 3-21G have been used to investigate the molecular structure for Coronene and Coronene-Y molecules through the geometrical optimization in which (Y=Al, B, C, Ga, In, O).
New peaks demonstrate when Y atoms interact with Coronene because new bonds generate between Coronene and Y atoms.
Interaction between Coronene and Y atoms lessen the ionization potential but enlarge the electron affinity.
Coronene behaves as a donor in Coronene-Y, except Coronene-O.
Energy gap becomes similar to semiconductors in Coronene-B and Coronene-C.
Coronene behaves as a hard base when interacting with Y atoms.
Coronene-In is the most polarizability molecule among all.
Coronene-C and Coronene-O are like anti-ferromagnetic materials
American Psychological Association (APA)
Jabbar, Muhammad Latif. 2018. Some electronical properties for Coronene-Y interactions by using density functional theory (DFT). Journal of Basrah Researches : Sciences،Vol. 44, no. 1A, pp.11-19.
https://search.emarefa.net/detail/BIM-902972
Modern Language Association (MLA)
Jabbar, Muhammad Latif. Some electronical properties for Coronene-Y interactions by using density functional theory (DFT). Journal of Basrah Researches : Sciences Vol. 44, no. 1A (2018), pp.11-19.
https://search.emarefa.net/detail/BIM-902972
American Medical Association (AMA)
Jabbar, Muhammad Latif. Some electronical properties for Coronene-Y interactions by using density functional theory (DFT). Journal of Basrah Researches : Sciences. 2018. Vol. 44, no. 1A, pp.11-19.
https://search.emarefa.net/detail/BIM-902972
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 17-18
Record ID
BIM-902972