Paterno, G;
Warren, AJ;
Spencer, J;
Evans, G;
Sakai, VG;
Blumberger, J;
Cacialli, F;
(2013)
Micro-focused X-ray diffraction characterization of high-quality [6,6]-phenyl-C-61-butyric acid methyl ester single crystals without solvent impurities.
Journal of Materials Chemistry C
, 1
(36)
5619 - 5623.
10.1039/c3tc31075b.
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Abstract
We report the preparation of high-quality, solvent-free [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) large single crystals (size up to 0.5 mm) by slow drying of a chlorobenzene solution at room temperature. The monoclinic structure containing four PCBM molecules per unit cell was successfully solved (R-factor = 0.0512) via micro-focused X-ray diffraction and employed as a reliable experimental model for further molecular dynamics simulations. We find that the first peak of the simulated fullerene–fullerene radial distribution function is centred at 10.05 Å, giving a nearest neighbour coordination number of 7.0. The work reported herein provides the structural basis for a fundamental understanding of charge transport in this important functional material that is particularly relevant to organic solar cells.
| Type: | Article |
|---|---|
| Title: | Micro-focused X-ray diffraction characterization of high-quality [6,6]-phenyl-C-61-butyric acid methyl ester single crystals without solvent impurities |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1039/c3tc31075b |
| Publisher version: | http://dx.doi.org/10.1039/c3tc31075b |
| Language: | English |
| Additional information: | This article is licensed under a Creative Commons Attribution 3.0 Unported Licence described at http://creativecommons.org/licenses/by-nc-sa/3.0/ and http://creativecommons.org/licenses/by-nc-sa/3.0/legalcode. This provides the non-exclusive right to copy, distribute, or display the Work is granted after six months of publication. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1411130 |
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