Thermodynamic and Theoretical Study of the Preparation of New Buckyballs from Corannulene, Coronene, and Circulene
Joint Authors
Kadhum, Abdul Amir H.
Alwan, Ghadah H.
al-Amiery, Ahmed A.
Obayes, Hasan R.
Mohamad, Abu Bakar
Source
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-8, 8 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-11-13
Country of Publication
Egypt
No. of Pages
8
Main Subjects
Abstract EN
We applied density functional theory (DFT) to study three polycyclic aromatic compounds (PAHs), corannulene, coronene, and circulene, for the preparation of twelve new buckyballs with molecular dimensions of less than a nanometer.
The results showed that the corannulene molecule is bowl-shaped, the coronene molecule is planar, and the circulene molecule has a unique saddle-shaped structure.
Cyclic polymerization of the three molecules can be used to prepare new buckyballs, and this process produces hydrogen molecules.
The most symmetric buckyball is also the most stable based on the values of the HOMO energy levels and has the most efficient gap energy, making it potentially useful for solar cell applications.
American Psychological Association (APA)
Obayes, Hasan R.& Alwan, Ghadah H.& al-Amiery, Ahmed A.& Kadhum, Abdul Amir H.& Mohamad, Abu Bakar. 2013. Thermodynamic and Theoretical Study of the Preparation of New Buckyballs from Corannulene, Coronene, and Circulene. Journal of Nanomaterials،Vol. 2013, no. 2013, pp.1-8.
https://search.emarefa.net/detail/BIM-1031386
Modern Language Association (MLA)
Obayes, Hasan R.…[et al.]. Thermodynamic and Theoretical Study of the Preparation of New Buckyballs from Corannulene, Coronene, and Circulene. Journal of Nanomaterials No. 2013 (2013), pp.1-8.
https://search.emarefa.net/detail/BIM-1031386
American Medical Association (AMA)
Obayes, Hasan R.& Alwan, Ghadah H.& al-Amiery, Ahmed A.& Kadhum, Abdul Amir H.& Mohamad, Abu Bakar. Thermodynamic and Theoretical Study of the Preparation of New Buckyballs from Corannulene, Coronene, and Circulene. Journal of Nanomaterials. 2013. Vol. 2013, no. 2013, pp.1-8.
https://search.emarefa.net/detail/BIM-1031386
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1031386