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dc.contributor.advisorTroy Van Voorhis.en_US
dc.contributor.authorLu, Aiyanen_US
dc.contributor.otherMassachusetts Institute of Technology. Dept. of Chemistry.en_US
dc.date.accessioned2007-12-07T16:16:43Z
dc.date.available2007-12-07T16:16:43Z
dc.date.copyright2007en_US
dc.date.issued2007en_US
dc.identifier.urihttp://hdl.handle.net/1721.1/39740
dc.descriptionThesis (S.M.)--Massachusetts Institute of Technology, Dept. of Chemistry, 2007.en_US
dc.descriptionIncludes bibliographical references (leaves 30-33).en_US
dc.description.abstractWe present ab initio molecular calculations at different levels of density functional theory (DFT) for the spiro-biphenalenyl neurtral radical in its singlet and triplet states. We performed calculations on the dimer to study its conductivity by investigating the ground state energy, HOMO-LUMO gap, charge localization, and reorganization energies, as these are the main contributing factors to crystal conduction. We find that there is only a slight difference between the singlet state and triplet state HOMO-LUMO gaps. In addition, the negative charge spreads throughout both the interior and exterior units of the molecule in both the singlet state and the triplet state, this is in disagreement with the original argument that the conducting diamagnetic state is a result of the migration of the unpaired electrons to the interior units of the molecule. Finally, we find that the triplet state has higher reorganization energy than that of the singlet. Thus, if conduction were assumed to proceed via a hopping mechanism, the experimental observations would be explained.en_US
dc.description.statementofresponsibilityby Aiyan Lu.en_US
dc.format.extent33 leavesen_US
dc.language.isoengen_US
dc.publisherMassachusetts Institute of Technologyen_US
dc.rightsM.I.T. theses are protected by copyright. They may be viewed from this source for any purpose, but reproduction or distribution in any format is prohibited without written permission. See provided URL for inquiries about permission.en_US
dc.rights.urihttp://dspace.mit.edu/handle/1721.1/7582
dc.subjectChemistry.en_US
dc.titleDensity functional theory study of the conductivity of the biphenalenyl radical dimeren_US
dc.title.alternativeDFT study of the conductivity of the biphenalenyl radical dimeren_US
dc.typeThesisen_US
dc.description.degreeS.M.en_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Chemistry
dc.identifier.oclc181375821en_US


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