Roman, M;
Dunn, A;
Taj, S;
Keolopile, ZG;
Rosu-Finsen, A;
Gutowski, M;
McCoustra, MRS;
... Field, D; + view all
(2018)
Assigning a structural motif using spontaneous molecular dipole orientation in thin films.
Physical Chemistry Chemical Physics
, 20
(46)
pp. 29038-29044.
10.1039/c8cp06010j.
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Assigning Structural Motif of Methyl Formate.pdf - Accepted Version Download (1MB) | Preview |
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.
| Type: | Article |
|---|---|
| Title: | Assigning a structural motif using spontaneous molecular dipole orientation in thin films |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1039/c8cp06010j |
| Publisher version: | https://doi.org/10.1039/c8cp06010j |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| Keywords: | Science & Technology, Physical Sciences, Chemistry, Physical, Physics, Atomic, Molecular & Chemical, Chemistry, Physics, SPONTANEOUS ELECTRIC-FIELDS, SPONTANEOUS POLARIZATION, BASIS-SETS, SOLIDS |
| 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 Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10066627 |
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