Infrared and Raman spectra of three chiral molecular conductors (EDT-TTF-OX)2AsF6, comprising of two salts based on enantiopure EDT-TTF-OX donor molecules and one based on their racemic mixture, have been measured as a function of temperature. In the frequency range of the C=C stretching vibrations of EDT-TTF-OX, charge-sensitive modes are identified based on theoretical calculations for neutral and oxidized EDT-TTF-OX using density functional theory (DFT) methods. The positions of C=C stretching modes in both Raman and infrared spectra of the (EDT-TTF-OX)2AsF6 materials are analyzed assuming a linear relationship between the frequency and charge of the molecule. The charge density on the EDTTTF-OX donor molecule is estimated to be +0.5 in all investigated materials and does not change with temperature. Therefore we suggest, that M-I transition observed in (EDT-TTF-OX)2AsF6 chiral molecular conductors at low temperature is not related to the charge ordering mechanism.
We present theoretical analysis of bromine adsorption on the Ge(001)-p(1Ã-2) surface. Bromine adsorbs dissociatively at the Ge(001) surface and the adlayer of bromine develops ordered structures of adatoms bound to substrate dimers. We analyse atomic configurations of the Ge(001) surface covered by 0.25, 0.5, 0.75 and 1 monolayer of bromine. Various stable surface structures, found in calculations, are presented and their energies are compared. Simulated STM images are also discussed for the considered configurations.
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