File Download
  Links for fulltext
     (May Require Subscription)
Supplementary

Article: Correlation effects on electronic and optical properties of a C60 molecule: A variational Monte Carlo study

TitleCorrelation effects on electronic and optical properties of a C60 molecule: A variational Monte Carlo study
Authors
KeywordsPhysics
Issue Date1996
PublisherAmerican Physical Society. The Journal's web site is located at http://prb.aps.org/
Citation
Physical Review B (Condensed Matter), 1996, v. 54 n. 19, p. 13611-13615 How to Cite?
AbstractThe electronic and optical properties of the neutral C60 molecule are investigated in the extended Su-Schrieffer-Heeger model including a Hubbard-type on-site interaction by the variational Monte Carlo (VMC) method. The optical energy gap Eg of the molecule and the energies of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) have been calculated as functions of the Hubbard interaction strength U divided by the hopping constant t. It is found that the energy of both the HOMO and LUMO levels increase almost equally with increase of U/t, so that the Hubbard term U/t has only a weak effect on Eg for intermediate interaction strengths (U/t<5). This is significantly different from the situation in conducting polymers. Pair-binding energies in the singlet and triplet states have also been calculated by the VMC method for nondimerized molecules, and a comparison has been made with the results obtained by perturbation theory. © 1996 The American Physical Society.
Persistent Identifierhttp://hdl.handle.net/10722/43182
ISSN
2001 Impact Factor: 3.07
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorDong, Jen_HK
dc.contributor.authorWang, ZDen_HK
dc.contributor.authorXing, DYen_HK
dc.contributor.authorDomanski, Zen_HK
dc.contributor.authorErdos, Pen_HK
dc.contributor.authorSantini, Pen_HK
dc.date.accessioned2007-03-23T04:40:51Z-
dc.date.available2007-03-23T04:40:51Z-
dc.date.issued1996en_HK
dc.identifier.citationPhysical Review B (Condensed Matter), 1996, v. 54 n. 19, p. 13611-13615en_HK
dc.identifier.issn0163-1829en_HK
dc.identifier.urihttp://hdl.handle.net/10722/43182-
dc.description.abstractThe electronic and optical properties of the neutral C60 molecule are investigated in the extended Su-Schrieffer-Heeger model including a Hubbard-type on-site interaction by the variational Monte Carlo (VMC) method. The optical energy gap Eg of the molecule and the energies of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) have been calculated as functions of the Hubbard interaction strength U divided by the hopping constant t. It is found that the energy of both the HOMO and LUMO levels increase almost equally with increase of U/t, so that the Hubbard term U/t has only a weak effect on Eg for intermediate interaction strengths (U/t<5). This is significantly different from the situation in conducting polymers. Pair-binding energies in the singlet and triplet states have also been calculated by the VMC method for nondimerized molecules, and a comparison has been made with the results obtained by perturbation theory. © 1996 The American Physical Society.en_HK
dc.format.extent99025 bytes-
dc.format.extent45056 bytes-
dc.format.mimetypeapplication/pdf-
dc.format.mimetypeapplication/msword-
dc.languageengen_HK
dc.publisherAmerican Physical Society. The Journal's web site is located at http://prb.aps.org/en_HK
dc.rightsPhysical Review B (Condensed Matter). Copyright © American Physical Society.en_HK
dc.rightsCreative Commons: Attribution 3.0 Hong Kong License-
dc.subjectPhysicsen_HK
dc.titleCorrelation effects on electronic and optical properties of a C60 molecule: A variational Monte Carlo studyen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0163-1829&volume=54&issue=19&spage=13611&epage=13615&date=1996&atitle=Correlation+effects+on+electronic+and+optical+properties+of+a+C60+molecule:+A+variational+Monte+Carlo+studyen_HK
dc.description.naturepublished_or_final_versionen_HK
dc.identifier.doi10.1103/PhysRevB.54.13611en_HK
dc.identifier.scopuseid_2-s2.0-0038497552-
dc.identifier.hkuros21210-
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0038497552&selection=ref&src=s&origin=recordpage-
dc.identifier.isiWOS:A1996VV26400044-
dc.publisher.placeUnited States-
dc.identifier.scopusauthoridDong, J=7403365671-
dc.identifier.scopusauthoridWang, ZD=14828459100-
dc.identifier.scopusauthoridXing, DY=7202670397-
dc.identifier.scopusauthoridDomański, Z=7003652336-
dc.identifier.scopusauthoridErdös, P=23014504500-
dc.identifier.scopusauthoridSantini, P=7006198153-

Export via OAI-PMH Interface in XML Formats


OR


Export to Other Non-XML Formats