From fused aromatics to graphene-like nanoribbons: The effects of multiple terminal groups, length and symmetric pathways on charge transport
class of molecular ribbons, with almost-ideal charge transmission, that is weakly dependent on the anchoring structure or electrode crystalline orientation and easy to synthesize has been identified. Charge transport through two sets of aromatic nanoribbons, based on the pyrene and perylene motifs,...
| Main Authors: | , , |
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| Format: | Journal Article |
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American Physical Society
2011
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| Online Access: | http://hdl.handle.net/20.500.11937/9838 |
| _version_ | 1848746065825628160 |
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| author | Bilic, Ante Gale, Julian Sanvito, S. |
| author_facet | Bilic, Ante Gale, Julian Sanvito, S. |
| author_sort | Bilic, Ante |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | class of molecular ribbons, with almost-ideal charge transmission, that is weakly dependent on the anchoring structure or electrode crystalline orientation and easy to synthesize has been identified. Charge transport through two sets of aromatic nanoribbons, based on the pyrene and perylene motifs, has been investigated using density functional theory combined with the nonequilibrium Green's function method. The effects of wire length and multiple terminal thiolate groups at the junction with gold leads have been examined. For the oligopyrene series, an exponential drop in the conductance with the increase of the wire length is found. In contrast, the oligoperylene series of nanoribbons, with dual thiolate groups, exhibits no visible length dependence, indicating that the contacts are the principal source of the resistance. Between the Au(001) leads, the transmission spectra of the oligoperylenes display a continuum of highly conducting channels and the resulting conductance is nearly independent of the bias. The predictions are robust against artefacts from the exchange-correlation potential, as evidenced from the self-interaction corrected calculations. Therefore, oligoperylene nanoribbons show the potential to be the almost-ideal wires for molecular circuitry. |
| first_indexed | 2025-11-14T06:27:20Z |
| format | Journal Article |
| id | curtin-20.500.11937-9838 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T06:27:20Z |
| publishDate | 2011 |
| publisher | American Physical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-98382017-09-13T16:04:15Z From fused aromatics to graphene-like nanoribbons: The effects of multiple terminal groups, length and symmetric pathways on charge transport Bilic, Ante Gale, Julian Sanvito, S. class of molecular ribbons, with almost-ideal charge transmission, that is weakly dependent on the anchoring structure or electrode crystalline orientation and easy to synthesize has been identified. Charge transport through two sets of aromatic nanoribbons, based on the pyrene and perylene motifs, has been investigated using density functional theory combined with the nonequilibrium Green's function method. The effects of wire length and multiple terminal thiolate groups at the junction with gold leads have been examined. For the oligopyrene series, an exponential drop in the conductance with the increase of the wire length is found. In contrast, the oligoperylene series of nanoribbons, with dual thiolate groups, exhibits no visible length dependence, indicating that the contacts are the principal source of the resistance. Between the Au(001) leads, the transmission spectra of the oligoperylenes display a continuum of highly conducting channels and the resulting conductance is nearly independent of the bias. The predictions are robust against artefacts from the exchange-correlation potential, as evidenced from the self-interaction corrected calculations. Therefore, oligoperylene nanoribbons show the potential to be the almost-ideal wires for molecular circuitry. 2011 Journal Article http://hdl.handle.net/20.500.11937/9838 10.1103/PhysRevB.84.205436 American Physical Society fulltext |
| spellingShingle | Bilic, Ante Gale, Julian Sanvito, S. From fused aromatics to graphene-like nanoribbons: The effects of multiple terminal groups, length and symmetric pathways on charge transport |
| title | From fused aromatics to graphene-like nanoribbons: The effects of multiple terminal groups, length and symmetric pathways on charge transport |
| title_full | From fused aromatics to graphene-like nanoribbons: The effects of multiple terminal groups, length and symmetric pathways on charge transport |
| title_fullStr | From fused aromatics to graphene-like nanoribbons: The effects of multiple terminal groups, length and symmetric pathways on charge transport |
| title_full_unstemmed | From fused aromatics to graphene-like nanoribbons: The effects of multiple terminal groups, length and symmetric pathways on charge transport |
| title_short | From fused aromatics to graphene-like nanoribbons: The effects of multiple terminal groups, length and symmetric pathways on charge transport |
| title_sort | from fused aromatics to graphene-like nanoribbons: the effects of multiple terminal groups, length and symmetric pathways on charge transport |
| url | http://hdl.handle.net/20.500.11937/9838 |