First-principles calculations of Pd-terminated symmetrical armchair graphene nanoribbons

Date
2013
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Source Title
Computational Materials Science
Print ISSN
0927-0256
Electronic ISSN
Publisher
Elsevier
Volume
68
Issue
Pages
18 - 22
Language
English
Type
Article
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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.

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Keywords
GNR, Graphene, 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
Citation
Published Version (Please cite this version)