Academic Journal
First-principles molecular transport calculation for the benzenedithiolate molecule
| العنوان: | First-principles molecular transport calculation for the benzenedithiolate molecule |
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| المؤلفون: | M Rumetshofer, G Dorn, L Boeri, E Arrigoni, W von der Linden |
| المصدر: | New Journal of Physics, Vol 19, Iss 10, p 103007 (2017) |
| بيانات النشر: | IOP Publishing, 2017. |
| سنة النشر: | 2017 |
| المجموعة: | LCC:Science LCC:Physics |
| مصطلحات موضوعية: | molecular electronics, benzenedithiolate, first-principles, charge transport, electron correlations, monoatomic chain, Science, Physics, QC1-999 |
| الوصف: | A first-principles approach based on density functional theory and non-equilibrium Green’s functions is used to study the molecular transport system consisting of benzenedithiolate connected with monoatomic gold and platinum electrodes. Using symmetry arguments we explain why the conductance mechanism is different for gold and platinum electrodes. We present the charge stability diagram for the benzenedithiolate connected with monoatomic platinum electrodes including many-body effects in terms of an extended Hubbard Hamiltonian and discuss how the electrodes and the many-body effects influence the transport properties of the system. |
| نوع الوثيقة: | article |
| وصف الملف: | electronic resource |
| اللغة: | English |
| تدمد: | 1367-2630 |
| Relation: | https://doaj.org/toc/1367-2630 |
| DOI: | 10.1088/1367-2630/aa8117 |
| URL الوصول: | https://doaj.org/article/3d5becc619b84db7a435540984c3b3c2 |
| رقم الانضمام: | edsdoj.3d5becc619b84db7a435540984c3b3c2 |
| قاعدة البيانات: | Directory of Open Access Journals |
Full Text Finder | تدمد: | 13672630 |
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| DOI: | 10.1088/1367-2630/aa8117 |