Show simple item record

dc.contributor.authorUsanmaz, D
dc.contributor.authorSrivastava, GP
dc.date.accessioned2016-06-17T09:40:46Z
dc.date.issued2013-05-21
dc.description.abstractAb initio calculations, based on the planewave pseudopotential method and the density functional theory, have been reported on the changes in the electronic and structural properties of short carbon atomic chains held rigidly between hydrogenated thin armchair graphene nanoribbons (Na-AGNR) of dimer line numbers Na = 4 and 5. We have considered chains of several lengths (n = 4-9 atoms) and with different forms of attachment with the AGNRs. It is found that odd-numbered chains are metallic in nature, with chemical bonding more like ⋯ C=C=C=C ⋯ (as in cumulene). Even numbered chains show semiconductor structure when held between 4-AGNR and semi-metallic nature when held between 5-AGNR, in both cases characterized by chemical bonding more like ⋯ C-C=C=C=C ⋯ (as in polyyne). © 2013 AIP Publishing LLC.en_GB
dc.identifier.citationVol. 113 (19), article 193704en_GB
dc.identifier.doi10.1063/1.4805047
dc.identifier.urihttp://hdl.handle.net/10871/22149
dc.language.isoenen_GB
dc.publisherAmerican Institute of Physics (AIP)en_GB
dc.subjectChemical bondsen_GB
dc.subjectCarbonen_GB
dc.subjectElectronic structureen_GB
dc.subjectBand gapen_GB
dc.subjectFermi levelsen_GB
dc.titleProgressive structural and electronic properties of nano-structured carbon atomic chainsen_GB
dc.typeArticleen_GB
dc.date.available2016-06-17T09:40:46Z
dc.identifier.issn0021-8979
dc.descriptionThis is the final version of the article. Available from AIP via the DOI in this record.en_GB
dc.identifier.journalJournal of Applied Physicsen_GB


Files in this item

This item appears in the following Collection(s)

Show simple item record