Calculations of the effect of poly-hydroxyl subgroups on the electronic properties of fullerene C60 cage using B3LYP-DFT
Other Title(s)
حسابات تأثير مجاميع متعدد الهيدروكسيل على الخواص الإلكترونية لجزيئة الفولرين 60 باستخدام الدالة الهجينة ذات المعاملات الثلاث من نظرية دالية الكثافة
Joint Authors
Husayn, Angham Hazim
Abbud, Hamid Ibrahim
Source
Issue
Vol. 8, Issue 1 (30 Jun. 2016), pp.27-33, 7 p.
Publisher
University of Kufa Faculty of Science Department of Physics
Publication Date
2016-06-30
Country of Publication
Iraq
No. of Pages
7
Main Subjects
Topics
Abstract EN
Present work focuses on employing the density functional theory with the B3LYP hybrid functional and 6-31G basis sets to study the effects of the addition of poly-hydroxyl subgroups on the electronic properties of fullerene C60 cage molecule.
We used the Koopman,s method to calculate some important electronic variables, such as, the ionization energy, electron affinity and electronegativity.
The results showed the location and the subgroups number of hydroxyl in fullerene molecule effect on the calculated energies.
The addition of the hydroxyl reduces the energy gap, means we construct new molecular electronic structureswhich can be used in many applications of the organic molecular electronics.
American Psychological Association (APA)
Husayn, Angham Hazim& Abbud, Hamid Ibrahim. 2016. Calculations of the effect of poly-hydroxyl subgroups on the electronic properties of fullerene C60 cage using B3LYP-DFT. Journal of Kufa-Physics،Vol. 8, no. 1, pp.27-33.
https://search.emarefa.net/detail/BIM-700299
Modern Language Association (MLA)
Husayn, Angham Hazim& Abbud, Hamid Ibrahim. Calculations of the effect of poly-hydroxyl subgroups on the electronic properties of fullerene C60 cage using B3LYP-DFT. Journal of Kufa-Physics Vol. 8, no. 1 (2016), pp.27-33.
https://search.emarefa.net/detail/BIM-700299
American Medical Association (AMA)
Husayn, Angham Hazim& Abbud, Hamid Ibrahim. Calculations of the effect of poly-hydroxyl subgroups on the electronic properties of fullerene C60 cage using B3LYP-DFT. Journal of Kufa-Physics. 2016. Vol. 8, no. 1, pp.27-33.
https://search.emarefa.net/detail/BIM-700299
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 32-33
Record ID
BIM-700299