Electronic structure of thiophenes and phthalocyanines

金沢大学理学部The results of x-ray fluorescence measurements of thiophenes @regioregular poly ~3-hexylthiophene ~P3HT! and a,v-dihexylquaterthiophene ~DHa4T!# and phtalocyanines @copper phtalocyanine ~CuPc! and copper hexadecafluorophtalocyanine (F16CuPc)# are presented. Experimental carbon, nitrogen, fluorine Ka and sulphur, copper L2,3 x-ray emission spectra are compared with ultraviolet photoemission spectroscopy spectra and deMon density-functional theory calculations of model molecules. We find that the carbon Ka emission is almost identical for P3HT and DHa4T. This indicates that the electronic structure of the p system is not affected by the presence of the side group. The ratio of emission intensities of the Cu L2 to Cu L3 intensities is found to be smaller by a factor of 2 for CuPc and F16CuPc than it is for pure metal. This demonstrates the strong covalency in phalocyanines

Electronic structure of CuV2S4

The results of ab initio band-structure calculations and measurements of x-ray-emission valence spectra (XES) (Cu Lα, V Kβ5, V Lα, S Kβ1,3, S L2,3) and X-ray-photoelectron valence-band and core-level spectra (XPS) of CuV2S4 thiospinel are presented. It is found that a peak in valence-conduction bands close to the Fermi level is formed by V 3d states, which provide the metallic properties of CuV2S4. The valence band is formed by Cu 3d, V 3d, V 4p, and S 3p states. Examination of the XES and XPS results and the calculated charge-density maps and densities of states indicates that the valences of both Cu and V are similar to those of their elemental solids. Calculations show a strong electron-phonon coupling in CuV2S4 and the prospect of superconducting behavior has not been confirmed

Functional differential equations and freak waves

From the summary: "In this paper we consider a very interesting oceanic phenomenon called `freak waves'. To model freak waves numerically and conduct important computational experiments, we use functional differential equations. par "Freak waves are unexpected waves with a huge amplitude (up to 30 meters). This event is momentary and, therefore, it is difficult to locate and predict. par "Our methods of simulation of ocean waves allow us to make direct simulations of freak waves.