Electronic and vibronic properties of a discotic liquid-crystal and its charge transfer complex

Discotic liquid crystalline (DLC) charge transfer (CT) complexes combine visible light absorption and rapid charge transfer characteristics, being favorable properties for photovoltaic (PV) applications. We present a detailed study of the electronic and vibrational properties of the prototypic 1:1 mixture of discotic 2,3,6,7,10,11...

Dispersive kinetics in discotic liquid crystals

The dynamics of the discotic liquid-crystalline system, hexakis (n-hexyloxy) triphenylene (HAT6), is considered in the frame of the phenomenological model for rate processes proposed by Berlin. It describes the evolution of the system in the presence of the long-time scale correlations in the system, and we compare this with experimental...

Density functional calculations of potential energy surface and charge transfer integrals in molecular triphenylene derivative HAT6

We investigate the effect of structural fluctuations on charge transfer integrals, overlap integrals, and site energies in a system of two stacked molecular 2,3,6,7,10,11-hexakishexyloxytriphenylene (HAT6), which is a model system for conducting devices in organic photocell applications. A density functional based computational study is reported...

Atomistic model of DNA: Phonons and base-pair opening

Phonon driven proton transfer in crystals with short strong hydrogen bonds

Recent work on understanding why protons migrate with increasing temperature in short, strong hydrogen bonds is extended here to three more organic, crystalline systems. Inelastic neutron scattering and density functional theory based simulations are used to investigate structure, vibrations, and dynamics of these systems as functions of...

Intermolecular interactions in solid benzene

The lattice dynamics and molecular vibrations of benzene and deuterated benzene crystals are calculated from force constants derived from density-functional theory (DFT) calculations and compared with measured inelastic neutron-scattering spectra. A very small change (0.5%) in lattice parameter is required to obtain real lattice-mode frequencies...

Potential model for tetrathiafulvalene based on inelastic neutron scattering and Raman spectra

Tetrathiafulvalene (TTF) is a key molecule in the family of charge-transfer salts of interest for their novel transport properties. The correspondence between transport property and electron-molecular vibration coupling requires that we understand the phonon density of states for these materials. Here we report the results of a low temperature...

Localization of ferrocene in NaY zeolite by powder x-ray and neutron diffraction

We study the inclusion of the metallocene ferrocene Fe(C5H5)2 molecules in the supercages of NaY zeolite. To find the exact location of the ferrocene molecules within the supercages we perform neutron and powder x-ray diffraction on bare NaY zeolite, and on NaY zeolite loaded with one or two ferrocene molecules per supercage. Using the...

Neutron scattering investigation of the spin dynamics in Li[Mn1.94Li0.04]O3.94

The vibrational spectrum of solid ferrocene by inelastic neutron scattering

We calculate the spectrum of internal vibrations of a single ferrocene Fe(C5H5)2 molecule using ab initio density functional theory (without free parameters) and compare this with inelastic neutron scattering data on ferrocene in the solid state at 28 K. Due to the good agreement, we can assign each vibrational mode to each observed peak in the...

Quantitative atom-atom potentials from rotational tunneling: Their extraction and their use