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Article: Electronic structures and optical properties of open and capped carbon nanotubes

TitleElectronic structures and optical properties of open and capped carbon nanotubes
Authors
Issue Date2000
PublisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/journals/jacsat/index.html
Citation
Journal Of The American Chemical Society, 2000, v. 122 n. 45, p. 11129-11137 How to Cite?
AbstractThe electronic structures of a series of carbon nanotubes with different sizes, chiralities, ends, and bond lengths are studied systematically. Their absorption spectra are calculated with the localized density matrix method. The semiempirical model PM3 is employed in the calculation. The nature of optical excitations is investigated by examining their reduced single-electron density matrices. It is found that the optical excitations may be divided into the end modes and the tube modes, which have distinctive energies, features, and structural dependences. The optical gaps of carbon nanotubes scale inversely with tube length. Finite optical gaps have been confirmed and determined for infinitely long carbon nanotubes. The densities of states of carbon nanotubes are calculated at the self-consistent Hartree-Fock level. The calculated absorption spectra and densities of states compare well to the experimental results.
Persistent Identifierhttp://hdl.handle.net/10722/69592
ISSN
2015 Impact Factor: 13.038
2015 SCImago Journal Rankings: 7.123
References

 

DC FieldValueLanguage
dc.contributor.authorLiang, Wen_HK
dc.contributor.authorWang, XJen_HK
dc.contributor.authorYokojima, Sen_HK
dc.contributor.authorChen, Gen_HK
dc.date.accessioned2010-09-06T06:15:05Z-
dc.date.available2010-09-06T06:15:05Z-
dc.date.issued2000en_HK
dc.identifier.citationJournal Of The American Chemical Society, 2000, v. 122 n. 45, p. 11129-11137en_HK
dc.identifier.issn0002-7863en_HK
dc.identifier.urihttp://hdl.handle.net/10722/69592-
dc.description.abstractThe electronic structures of a series of carbon nanotubes with different sizes, chiralities, ends, and bond lengths are studied systematically. Their absorption spectra are calculated with the localized density matrix method. The semiempirical model PM3 is employed in the calculation. The nature of optical excitations is investigated by examining their reduced single-electron density matrices. It is found that the optical excitations may be divided into the end modes and the tube modes, which have distinctive energies, features, and structural dependences. The optical gaps of carbon nanotubes scale inversely with tube length. Finite optical gaps have been confirmed and determined for infinitely long carbon nanotubes. The densities of states of carbon nanotubes are calculated at the self-consistent Hartree-Fock level. The calculated absorption spectra and densities of states compare well to the experimental results.en_HK
dc.languageengen_HK
dc.publisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/journals/jacsat/index.htmlen_HK
dc.relation.ispartofJournal of the American Chemical Societyen_HK
dc.titleElectronic structures and optical properties of open and capped carbon nanotubesen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0002-7863&volume=122&spage=11129&epage=11137&date=2000&atitle=Electronic+Structures+and+Optical+Properties+of+Open+and+Capped+Carbon+Nanotubesen_HK
dc.identifier.emailChen, G:ghc@yangtze.hku.hken_HK
dc.identifier.authorityChen, G=rp00671en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1021/ja000469uen_HK
dc.identifier.scopuseid_2-s2.0-0034669434en_HK
dc.identifier.hkuros62471en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0034669434&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume122en_HK
dc.identifier.issue45en_HK
dc.identifier.spage11129en_HK
dc.identifier.epage11137en_HK
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridLiang, W=7402026799en_HK
dc.identifier.scopusauthoridWang, XJ=10341267000en_HK
dc.identifier.scopusauthoridYokojima, S=6701511038en_HK
dc.identifier.scopusauthoridChen, G=35253368600en_HK

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