True molecular conformation and structure determination by three-dimensional electron diffraction of PAH by-products potentially useful for electronic applications.

Andrusenko, Iryna; Hall, Charlie L; Mugnaioli, Enrico; Potticary, Jason; Hall, Simon R; Schmidt, Werner; Gao, Siyu; Zhao, Kaiji; Marom, Noa; Gemmi, Mauro

Andrusenko, Iryna; Hall, Charlie L; Mugnaioli, Enrico; Potticary, Jason; Hall, Simon R; Schmidt, Werner; Gao, Siyu; Zhao, Kaiji; Marom, Noa; Gemmi, Mauro.

Andrusenko I; Center for Material Interfaces, Electron Crystallography, Instituto Italiano di Tecnologia, Pontedera 56025, Italy.
Hall CL; School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom.
Mugnaioli E; Center for Material Interfaces, Electron Crystallography, Instituto Italiano di Tecnologia, Pontedera 56025, Italy.
Potticary J; School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom.
Hall SR; School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom.
Schmidt W; PAH Research, Igling-Holzhausen, D-86859, Germany.
Gao S; Department of Materials Science and Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA.
Zhao K; Department of Materials Science and Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA.
Marom N; Department of Materials Science and Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA.
Gemmi M; Center for Material Interfaces, Electron Crystallography, Instituto Italiano di Tecnologia, Pontedera 56025, Italy.

IUCrJ ; 10(Pt 1): 131-142, 2023 01 01.

Article en En | MEDLINE | ID: mdl-36598508

Asunto(s)

Electrones; Conformación Molecular

Palabras clave

3D electron diffraction; crystal structure; density functional theory; many-body perturbation theory; polycyclic aromatic hydrocarbons; singlet fission; structure determination; triplettriplet annihilation

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