Structural and electronic properties of supramolecular C60:RU(II)(bipy)3:C60 triad: Ab initio van der Waals calculations |
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| Affiliation: | 3. Department of Chemistry, University of Mazandaran, Babulsar, Mazandaran, Iran;1. Photonics–Electronics Group, Aras International Campus, University of Tabriz, Tabriz 51665-163, Iran;2. Photonics–Electronics Group, Research Institute for Applied Physics and Astronomy, University of Tabriz, Tabriz 51666-14766, Iran;3. School of Electrical, Electronic and Computer Engineering, The University of Western Australia, Crawley, WA 6009, Australia;1. State Key Laboratory of Luminescence and Applications, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun 130033, China;2. School of Physics and Information Technology, Shaanxi Normal University, Xi''an 710062, China;3. Graduate School of the Chinese Academy of Sciences, Beijing 100049, China;1. Department of Solid State Physics, Yerevan State University, Alex Manoogian 1, Yerevan 0025, Armenia;2. National University of Architecture and Construction of Armenia, Teryan 105, 0009 Yerevan, Armenia;1. Amirkhanov Institute of Physics Russian Academy of Sciences, Dagestan Science Centre, Makhachkala, Russia;2. Prokhorov General Physics Institute Russian Academy of Sciences, Moscow, Russia;3. Dagestan States University, Makhachkala, Russia |
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| Abstract: | We have investigated the influence of non-local dispersion interactions and temperature on the structure and electronic properties of Ru(bipy)3-(C60)2 triad using the ab initio van der Waals density functional (vdW-DF) calculations. It was found that non-local dispersion interactions affects slightly on the structural geometry and charge transfer property of the system under study. Therefore, it's not necessary to consider dispersion interactions which are computationally more expensive than the conventional DFT calculations for the presented supramolecules.The obtained results from the ab initio MD simulations indicated that structural property of respected molecule varies at various temperatures. The Mulliken charge analyses show a remarkable charge transfer about 0.64 electrons between Ru (bipy)3-bridges as donors and fullerenes as acceptors entities in the isolated molecule by increasing the temperature, the charge transfer was also increased.Our first-principles results for the isolated complex showed that the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) states were located on the fullerene spheroid and thus the charge separation (orbital localization) is not desirable. However, increasing of temperature causes the LUMO's to localize on the acceptor moieties (fullerenes) and the HOMO's on the donor moieties (Ru(bipy)3). From the results obtained for the molecular orbitals we found that the best distribution is occurred at ambient condition (300 K). |
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| Keywords: | Fullerenes Supramolecule Solar cells DFT van der Waals forces |
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