Assigning a Structural Motif using Spontaneous Molecular Dipole Orientation in Thin Films

Maksymilian Roman, Aimee Dunn, Skandar Taj, Zibo Goabaone Keolopile, Alexander Rosu-Finsen, Maciej Gutowski, Martin R. S. McCoustra, Andrew M. Cassidy, David Field

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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 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.
Original languageEnglish
Pages (from-to)29038-29044
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume20
Issue number46
Early online date2 Nov 2018
DOIs
Publication statusPublished - 14 Dec 2018

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