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New charge transfer crystals of $pi$-conjugated, aromatic molecules (phenanthrene and picene) as donors were obtained by physical vapor transport. The melting behavior, optimization of crystal growth and the crystal structure is reported for charge transfer salts with (fluorinated) tetracyanoquinodimethane (TCNQ-F$_x$, x=0, 2, 4), which was used as acceptor material. The crystal structures were determined by single-crystal X-ray diffraction. Growth conditions for different vapor pressures in closed ampules were applied and the effect of these starting conditions for crystal size and quality is reported. The process of charge transfer was investigated by geometrical analysis of the crystal structure and by infrared spectroscopy on single crystals. With these three different acceptor strengths and the two sets of donor materials, it is possible to investigate the distribution of the charge transfer systematically. This helps to understand the charge transfer process in this class of materials with $pi$-conjugated donor molecules.
Motivated by recent experimental suggestions of charge-order-driven ferroelectricity in organic charge-transfer salts, such as $kappa$-(BEDT-TTF)$_2$Cu[N(CN)$_2$]Cl, we investigate magnetic and charge-ordered phases that emerge in an extended two-orb
The adsorption structure of the molecular switch azobenzene on Ag(111) is investigated by a combination of normal incidence x-ray standing waves and dispersion-corrected density functional theory. The inclusion of non-local collective substrate respo
Molecular dynamics simulations of the temperature dependent crystal growth rates of the salts, NaCl and ZnS, from their melts are reported, along with those of a number of pure metals. The growth rate of NaCl and the FCC-forming metals show little ev
The single-molecule conductance of a 3-ring, conjugated azomethine was studied using the mechanically controlled breakjunction technique. Charge transport properties are found to be comparable to vinyl-based analogues; findings are supported with den
A microscopic theory of the transport in a scanning tunnelling microscope (STM) set-up is introduced for pi-conjugated molecules on insulating films, based on the density matrix formalism. A key role is played in the theory by the energy dependent tu