Full metadata record
DC Field | Value | Language |
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dc.contributor.author | Ryu, Taek Hee | - |
dc.contributor.author | Lansac, Yves | - |
dc.contributor.author | Jang, Yun Hee | - |
dc.date.accessioned | 2018-02-05T04:12:45Z | - |
dc.date.available | 2018-02-05T04:12:45Z | - |
dc.date.created | 2018-01-01 | - |
dc.date.issued | 2017-07 | - |
dc.identifier.issn | 1530-6984 | - |
dc.identifier.uri | http://hdl.handle.net/20.500.11750/5651 | - |
dc.description.abstract | A fullerene derivative with five hydroxyphenyl groups attached around a pentagon, (4-HOC6H4)5HC60 (1), has shown an asymmetric current-voltage (I-V) curve in a conducting atomic force microscopy experiment on gold. Such molecular rectification has been ascribed to the asymmetric distribution of frontier molecular orbitals over its shuttlecock-shaped structure. Our nonequilibrium Green's function (NEGF) calculations based on density functional theory (DFT) indeed exhibit an asymmetric I-V curve for 1 standing up between two Au(111) electrodes, but the resulting rectification ratio (RR ∼ 3) is insufficient to explain the wide range of RR observed in experiments performed under a high bias voltage. Therefore, we formulate a hypothesis that high RR (>10) may come from molecular orientation switching induced by a strong electric field applied between two electrodes. Indeed, molecular dynamics simulations of a self-assembled monolayer of 1 on Au(111) show that the orientation of 1 can be switched between standing-up and lying-on-the-side configurations in a manner to align its molecular dipole moment with the direction of the applied electric field. The DFT-NEGF calculations taking into account such field-induced reorientation between up and side configurations indeed yield RR of ∼13, which agrees well with the experimental value obtained under a high bias voltage. © 2017 American Chemical Society. | - |
dc.language | English | - |
dc.publisher | American Chemical Society | - |
dc.title | Shuttlecock-Shaped Molecular Rectifier: Asymmetric Electron Transport Coupled with Controlled Molecular Motion | - |
dc.type | Article | - |
dc.identifier.doi | 10.1021/acs.nanolett.7b00596 | - |
dc.identifier.scopusid | 2-s2.0-85023178327 | - |
dc.identifier.bibliographicCitation | Nano Letters, v.17, no.7, pp.4061 - 4066 | - |
dc.description.isOpenAccess | FALSE | - |
dc.subject.keywordAuthor | Molecular rectifier | - |
dc.subject.keywordAuthor | asymmetric I-V curve | - |
dc.subject.keywordAuthor | E-field-induced orientation switching | - |
dc.subject.keywordAuthor | self-assembled monolayer | - |
dc.subject.keywordAuthor | density functional theory | - |
dc.subject.keywordAuthor | nonequilibrium Green&apos | - |
dc.subject.keywordAuthor | s function formalism | - |
dc.subject.keywordAuthor | molecular dynamics simulation | - |
dc.subject.keywordPlus | CHARGE-TRANSPORT | - |
dc.subject.keywordPlus | RECTIFICATION | - |
dc.subject.keywordPlus | MONOLAYER | - |
dc.subject.keywordPlus | DYNAMICS | - |
dc.subject.keywordPlus | SWITCH | - |
dc.subject.keywordPlus | FIELD | - |
dc.citation.endPage | 4066 | - |
dc.citation.number | 7 | - |
dc.citation.startPage | 4061 | - |
dc.citation.title | Nano Letters | - |
dc.citation.volume | 17 | - |
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