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Evaluation of C60 and C70 analogs bearing Cyclo‐meta‐Phenylene faces as improved devices for Polymer:Fullerene solar cells from DFT calculations
dc.contributor.author | MacLeod Carey, Desmond | |
dc.contributor.author | Muñoz-Castro, Alvaro | |
dc.date.accessioned | 2020-09-08T16:52:48Z | |
dc.date.available | 2020-09-08T16:52:48Z | |
dc.date.issued | 2021-01-30 | |
dc.identifier | 10.1016/j.dyepig.2020.108782 | |
dc.identifier.issn | 01437208 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12728/6738 | |
dc.description.abstract | A new structure for spherical fullerene is evaluated involving sixty phenylene rings, replacing every C-vertex from C60, which is based on the isolated-pentagon-rule (IPR) motif based on a cyclo‐meta‐phenylene derivatives reported by Isobe group, resulting in superstructures mimicking C60 (1). Density functional theory calculation shows its stability and properties, also predicting a related C70 counterpart (2), and nano-onions incorporating C60 and C70 inside 1 and 2. These species are attractive targets of 0D-covalent organic frameworks (0D-COF) related to hollow fullerenes, which can be extended to other sp (Taylor et al., 1990) [2]-based species. The obtained structures show increased redox potentials in a larger π-surface area in comparison to C60 and C70, which are of relevance for photovoltaic applications. © 2020 Elsevier Ltd. | es_ES |
dc.language.iso | en | es_ES |
dc.publisher | Elsevier Ltd | es_ES |
dc.subject | 0D-COF | es_ES |
dc.subject | Cavernous | es_ES |
dc.subject | Fullerene | es_ES |
dc.subject | Hollow | es_ES |
dc.title | Evaluation of C60 and C70 analogs bearing Cyclo‐meta‐Phenylene faces as improved devices for Polymer:Fullerene solar cells from DFT calculations | es_ES |
dc.type | Article | es_ES |