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Issue 36, 2013
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Micro-focused X-ray diffraction characterization of high-quality [6,6]-phenyl-C61-butyric acid methyl ester single crystals without solvent impurities

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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.

Graphical abstract: Micro-focused X-ray diffraction characterization of high-quality [6,6]-phenyl-C61-butyric acid methyl ester single crystals without solvent impurities

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Supplementary files

Article information


Submitted
05 Jun 2013
Accepted
27 Jun 2013
First published
03 Jul 2013

This article is Open Access

J. Mater. Chem. C, 2013,1, 5619-5623
Article type
Communication

Micro-focused X-ray diffraction characterization of high-quality [6,6]-phenyl-C61-butyric acid methyl ester single crystals without solvent impurities

G. Paternò, A. J. Warren, J. Spencer, G. Evans, V. G. Sakai, J. Blumberger and F. Cacialli, J. Mater. Chem. C, 2013, 1, 5619
DOI: 10.1039/C3TC31075B

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