First-principles calculations of Pd-terminated symmetrical armchair graphene nanoribbons
Author
Kuloglu, A. F.
Sarikavak-Lisesivdin, B.
Lisesivdin, S. B.
Özbay, Ekmel
Date
2013Source Title
Computational Materials Science
Print ISSN
0927-0256
Publisher
Elsevier
Volume
68
Pages
18 - 22
Language
English
Type
ArticleItem Usage Stats
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Abstract
The effects of Palladium (Pd) termination on the electronic properties of armchair graphene nanoribbons (AGNRs) were calculated by using ab initio calculations. After a geometric optimization process, the electronic band structures, density of states, and binding energies of AGNRs with Na = 5-15 were calculated. Pd-termination was found to significantly influence the electronic properties of AGNRs. In DOS, many Q0D and Q1D type states were observed. Binding energy (BE) for single-side or both-side Pd-terminated structures represents characteristic drops with the increasing GNR width. With the increasing GNR width, the BEs of these structures become similar to hydrogenated structures. Because of the GNR width, dependent BE also gave information on the possible stiffness information, in which all of this information can be used in studies where controlled binding to graphene is required.
Keywords
GNRGraphene
Nanoribbon
Palladium
Passivation
Termination
Ab initio calculations
Armchair graphene nanoribbons
Electronic band structure
First-principles calculation
Geometric optimization
GNR
Nanoribbon
Termination
Binding energy
Calculations
Electronic properties
Graphene
Palladium
Passivation
Nanoribbons
Permalink
http://hdl.handle.net/11693/21105Published Version (Please cite this version)
http://dx.doi.org/10.1016/j.commatsci.2012.10.011Collections
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