DFT Study on Adiabatic and Vertical Ionization Potentials of Graphene Sheets
Author
Source
Advances in Materials Science and Engineering
Issue
Vol. 2015, Issue 2015 (31 Dec. 2015), pp.1-7, 7 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2015-03-09
Country of Publication
Egypt
No. of Pages
7
Abstract EN
Adiabatic and vertical ionization potentials (IPs) of finite-size graphene sheets as a function of size were determined by using density functional theory.
In the case of graphene a very moderate gap between vertical and adiabatic IPs was observed, whereas for coronene molecule as a model compound these values differ considerably.
The ionization process induces large changes in the structure of the studied sheets of graphene; “horizontal” and “vertical” bond lengths have different patterns of alternation.
It was also established that the HOMO electron density distribution in the neutral graphene sheet affects its size upon ionization.
The evolution of IPs of graphene sheets towards their work functions was discussed.
American Psychological Association (APA)
Petrushenko, Igor K.. 2015. DFT Study on Adiabatic and Vertical Ionization Potentials of Graphene Sheets. Advances in Materials Science and Engineering،Vol. 2015, no. 2015, pp.1-7.
https://search.emarefa.net/detail/BIM-1053141
Modern Language Association (MLA)
Petrushenko, Igor K.. DFT Study on Adiabatic and Vertical Ionization Potentials of Graphene Sheets. Advances in Materials Science and Engineering No. 2015 (2015), pp.1-7.
https://search.emarefa.net/detail/BIM-1053141
American Medical Association (AMA)
Petrushenko, Igor K.. DFT Study on Adiabatic and Vertical Ionization Potentials of Graphene Sheets. Advances in Materials Science and Engineering. 2015. Vol. 2015, no. 2015, pp.1-7.
https://search.emarefa.net/detail/BIM-1053141
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1053141