This article examines how the concept of alignment of charge neutrality levels (CNL) can be used to explain and predict interface dipole and molecular level offset at organic–organic (OO) heterojunctions. The application of the model of CNL alignment to interfaces between undoped materials is reviewed first. The model is then extended to explain the shift of the CNL upon electrical doping of an...

We report on spectral intensity and group delay measurements of the highest-occupied molecular-orbital (HOMO) recombination dipole moment of N_{2} in the molecular-frame using high harmonic spectroscopy. We take advantage of the long-wavelength 1.3  μm driving laser to isolate the HOMO in the near threshold region, 19-67 eV. The precision of our group delay measurements reveals previously unsee...

Artificially implementing the biological light reactions responsible for the remarkably efficient photon-to-charge conversion in photosynthetic complexes represents a new direction for the future development of photovoltaic devices. Here, we develop such a paradigm and present a model photocell based on the nanoscale architecture and molecular elements of photosynthetic reaction centers. Quantu...

We discuss the interactions of adsorbates with the organic ferroelectric copolymer poly(vinylidene fluoride (PVDF)–trifluoroethylene (TrFE)). Range of molecular adsorbates is discussed from the smaller polar molecules like water, which is small enough to both adsorb and absorb, to the larger macrocyclic metal–organic metal phthalocyanines. The changes in local dipole orientation may affect the ...

We observed and made unambiguous distinctions between abrupt photophysical events of single molecules: a rotational jump of a single dipole, a transition to a dark state (reversible and irreversible photobleaching), and a spectral jump. The study was performed in the far field by modulating the excitation polarization and monitoring the fluorescence in time. This technique also allowed us to me...

An embedded cluster model is used to estimate the molecular dipole moment of crystalline dimethylnitramine (DMNA). The electrostatic potential due to the crystal is included in the calculation via the SCREEP (surface charge representation of the electrostatic embedding potential) approach. The resulting dipole moment for DMNA in the crystalline environment is 6.69 D. This number is more than 40...

The influence of in-plane residual stress on Hertzian nanoindentation for single-crystal copper thin film is investigated using molecular dynamics simulations (MD). It is found that: (i) the yield strength of incipient plasticity increases with compressive residual stress, but decreases with tensile residual stress; (ii) the hardness decreases with tensile residual stress, and increases with co...

In addition, they do not need to be poled because they directly crystallize from melt or solution into the ferroelectric (β-) phase. Piezoelectricity in these materials is related to the electronegativity difference in hydrogen and fl uorine atoms, which determines an effective dipole moment in the direction normal to the carbon backbone. Consequently, these fi lms or nanostructures are often u...

In the title compound, C17H11Cl6NO4, the configuration of the cyclo-alkene skeleton is endo,cis. The benzene ring is twisted by 58.94 (8)° from the attached pyrrolidine ring. Two carbonyl groups play a key role in the crystal packing. A short inter-molecular C⋯O distance of 3.017 (3) Å reveals that one carbonyl group is involved in dipole-dipole inter-actions, which link two adjacent enanti-ome...