학술논문
Assigning a structural motif using spontaneous molecular dipole orientation in thin films.
Document Type
Academic Journal
Author
Roman M; Institute of Chemical Sciences, Heriot-Watt University, Edinburgh, EH14 4AS, UK. m.r.s.mccoustra@hw.ac.uk.; Dunn A; Taj S; Keolopile ZG; Rosu-Finsen A; Gutowski M; McCoustra MRS; Cassidy AM; Field D
Source
Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 100888160 Publication Model: Print Cited Medium: Internet ISSN: 1463-9084 (Electronic) Linking ISSN: 14639076 NLM ISO Abbreviation: Phys Chem Chem Phys Subsets: PubMed not MEDLINE
Subject
Language
English
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.