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Assigning a structural motif using spontaneous molecular dipole orientation in thin films

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Abstract

Spontaneous orientation of molecular dipoles has been observed to produce bulk electric fields, termed ‘spontelectric’ fields, in a broad variety of molecular solid thin films formed by condensation from the gas phase. Such spontelectric fields are found in cis-methyl formate (cis-MF) and the present work combines observation of these fields with high quality ab initio studies of cis-MF monomers and dimers. This enables a prediction of the structural motif within the unit cell of the crystalline phase of solid cis-MF, showing it to be a non-polar dimer. Dimer formation at deposition temperatures of >90 K is therefore cited to contribute to the observed collapse of the spontelectric field at these temperatures. This is the first time that such a structural prediction has been made using observations of spontelectric behaviour as a key indicator.

Graphical abstract: Assigning a structural motif using spontaneous molecular dipole orientation in thin films

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Publication details

The article was received on 25 Sep 2018, accepted on 01 Nov 2018 and first published on 02 Nov 2018


Article type: Paper
DOI: 10.1039/C8CP06010J
Citation: Phys. Chem. Chem. Phys., 2018, Advance Article
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    Assigning a structural motif using spontaneous molecular dipole orientation in thin films

    M. Roman, A. Dunn, S. Taj, Z. G. Keolopile, A. Rosu-Finsen, M. Gutowski, M. R. S. McCoustra, A. M. Cassidy and D. Field, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C8CP06010J

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