期刊
CRYSTAL GROWTH & DESIGN
卷 20, 期 6, 页码 3968-3978出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.cgd.0c00281
关键词
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资金
- Otto Monsteds Fond [16-12-0653]
- DANSCATT [7055-00005B]
- UK GRG Beamline at the ESRF [28-01 1185, 28-01 1211]
- EPSRC [EP/S020802/1, EP/S020845/1] Funding Source: UKRI
The structure of two naphthylene-capped oligothiophene, 5,5'-bis(naphth-2-yl)-2,2'- bi- and tri- thiophene, thin-film field-effect transistor assemblies has been studied using modeling in conjunction with grazing incidence X-ray diffraction. Although the well-known herringbone molecular packing motif is observed in these films for both compounds, density functional calculations and molecular mechanics modeling give evidence for a local polymorphic ordering in which these molecules can be flipped 180 degrees about the long axis. In one case, that of the oligothiophene trimer, a disordered surface induced phase is observed. Prospective structural models are tested and refined using various supercell constructions optimized by molecular mechanics prior to structure refinements of the thin-film scattering data.
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