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

Research output: Contribution to journalArticle

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.
LanguageEnglish
Pages29038-29044
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume20
Issue number46
Early online date2 Nov 2018
DOIs
StatePublished - 14 Dec 2018

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formates
dimers
dipoles
thin films
predictions
condensation
monomers
vapor phases
temperature
electric fields
cells

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Roman, M., Dunn, A., Taj, S., Keolopile, Z. G., Rosu-Finsen, A., Gutowski, M., ... Field, D. (2018). Assigning a Structural Motif using Spontaneous Molecular Dipole Orientation in Thin Films. Physical Chemistry Chemical Physics, 20(46), 29038-29044. DOI: 10.1039/C8CP06010J
Roman, Maksymilian ; Dunn, Aimee ; Taj, Skandar ; Keolopile, Zibo Goabaone ; Rosu-Finsen, Alexander ; Gutowski, Maciej ; McCoustra, Martin R. S. ; Cassidy, Andrew M. ; Field, David. / Assigning a Structural Motif using Spontaneous Molecular Dipole Orientation in Thin Films. In: Physical Chemistry Chemical Physics. 2018 ; Vol. 20, No. 46. pp. 29038-29044
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Roman, M, Dunn, A, Taj, S, Keolopile, ZG, Rosu-Finsen, A, Gutowski, M, McCoustra, MRS, Cassidy, AM & Field, D 2018, 'Assigning a Structural Motif using Spontaneous Molecular Dipole Orientation in Thin Films' Physical Chemistry Chemical Physics, vol. 20, no. 46, pp. 29038-29044. DOI: 10.1039/C8CP06010J

Assigning a Structural Motif using Spontaneous Molecular Dipole Orientation in Thin Films. / Roman, Maksymilian; Dunn, Aimee; Taj, Skandar; Keolopile, Zibo Goabaone; Rosu-Finsen, Alexander; Gutowski, Maciej; McCoustra, Martin R. S.; Cassidy, Andrew M.; Field, David.

In: Physical Chemistry Chemical Physics, Vol. 20, No. 46, 14.12.2018, p. 29038-29044.

Research output: Contribution to journalArticle

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AU - Dunn,Aimee

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AU - Keolopile,Zibo Goabaone

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AU - Field,David

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Roman M, Dunn A, Taj S, Keolopile ZG, Rosu-Finsen A, Gutowski M et al. Assigning a Structural Motif using Spontaneous Molecular Dipole Orientation in Thin Films. Physical Chemistry Chemical Physics. 2018 Dec 14;20(46):29038-29044. Available from, DOI: 10.1039/C8CP06010J