![](/images/graphics-bg.png)
Electronic Structure Calculation of Adsorbate Gas Molecules on an Armchair Graphene Nanoribbon
Joint Authors
Imani, Khadije
Abolhasani, Mohammad Reza
Jafari, Gholamhossein
Source
Issue
Vol. 2012, Issue 2012 (31 Dec. 2012), pp.1-5, 5 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-11-05
Country of Publication
Egypt
No. of Pages
5
Main Subjects
Abstract EN
By using the first-principle methods, we have investigated the adsorption of the CO, CO2, NO, and NH3 molecules on an armchair graphene nanoribbon (AGNR).
The optimal adsorption positions and orientations of these molecules on AGNR are determined.
The adsorption energies, the charge transfer, and the density of states (DOS) are obtained.
The NO, CO, and CO2 adsorbed molecules act as an acceptor, and the NH3 adsorbed molecule acts as a donor.
The NO and CO molecules contributed with localized states in the center of the original band gap.
But the system exhibits n-type or p-type semiconductor after NH3 or CO2 adsorption.
American Psychological Association (APA)
Imani, Khadije& Jafari, Gholamhossein& Abolhasani, Mohammad Reza. 2012. Electronic Structure Calculation of Adsorbate Gas Molecules on an Armchair Graphene Nanoribbon. ISRN Condensed Matter Physics،Vol. 2012, no. 2012, pp.1-5.
https://search.emarefa.net/detail/BIM-466481
Modern Language Association (MLA)
Imani, Khadije…[et al.]. Electronic Structure Calculation of Adsorbate Gas Molecules on an Armchair Graphene Nanoribbon. ISRN Condensed Matter Physics No. 2012 (2012), pp.1-5.
https://search.emarefa.net/detail/BIM-466481
American Medical Association (AMA)
Imani, Khadije& Jafari, Gholamhossein& Abolhasani, Mohammad Reza. Electronic Structure Calculation of Adsorbate Gas Molecules on an Armchair Graphene Nanoribbon. ISRN Condensed Matter Physics. 2012. Vol. 2012, no. 2012, pp.1-5.
https://search.emarefa.net/detail/BIM-466481
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-466481