Theoretical study of resonance formation in microhydrated molecules. II. Thymine-(H₂O)_<i>n</i>, n = 1,2,3,5

We have investigated the effect of microsolvation on the low-lying pure shape π* resonances of thymine. Static-exchange R-matrix calculations for elastic electron scattering from microhydated thymine, i.e., Thy-(H2O)π with π = 1,2,3,5 are discussed. We look at the additive effect of water molecules hydrogen-bonding to thymine. The results for Thy-(H2O)5 show that both π* resonances appear at lower energy in the cluster than in isolated thymine, but that the energy shift is different for each resonance. We discuss how our results could help explain the quenching of hydrogen loss in dissociative electron attachment of microhydrated thymine recently recorded experimentally

Theoretical study of resonance formation in microhydrated molecules. I. Pyridine-(H₂O)_n, n = 1,2,3,5

We present R-matrix calculations for electron scattering from microhydrated pyridine. We studied the pyridine-H2O cluster at static-exchange (SE), SE + polarization, and close-coupling levels, and pyridine-(H2O)n n = 2, 3, and 5 at SE level only in order to investigate the effect of hydrogen bonding on the resonances of pyridine. We analyse the results in terms of direct and indirect effects. We observe that the total (direct plus indirect) effect of microhydration leads to the stabilization of all resonances studied, both shape and core-excited. The size of the shift is different for different resonances and seems to be linked to the dipole moment of the cluster

Childhood behaviour problems show the greatest gap between DNA-based and twin heritability

For most complex traits, DNA-based heritability (‘SNP heritability’) is roughly half that of twin-based heritability. A previous report from the Twins Early Development Study suggested that this heritability gap is much greater for childhood behaviour problems than for other domains. If true, this finding is important because SNP heritability, not twin heritability, is the ceiling for genome-wide association studies. With twice the sample size as the previous report, we estimated SNP heritabilities (N up to 4653 unrelated individuals) and compared them with twin heritabilities from the same sample (N up to 4724 twin pairs) for diverse domains of childhood behaviour problems as rated by parents, teachers, and children themselves at ages 12 and 16. For 37 behaviour problem measures, the average twin heritability was 0.52, whereas the average SNP heritability was just 0.06. In contrast, results for cognitive and anthropometric traits were more typical (average twin and SNP heritabilities were 0.58 and 0.28, respectively). Future research should continue to investigate the reasons why SNP heritabilities for childhood behaviour problems are so low compared with twin estimates, and find ways to maximise SNP heritability for genome-wide association studies

Electrical and optical study of transparent V-based oxide semiconductors prepared by magnetron sputtering under different conditions

This work is focused on structural, optical and electrical behaviors of vanadium-based oxide thin films prepared by magnetron sputtering under different conditions. Thin films have been deposited on glass substrates from metallic vanadium target at low sputtering pressure. Different working gases: argon/oxygen mixture, and especially pure oxygen gas, have been applied. Results of X-ray diffraction together with optical transmission and temperature- dependent electrical resistivity measurements have been presented. Transmission coefficient, cut-off wavelength and the width of the optical band gap have been calculated from optical measurements. The d.c. resistivity values at room temperature and thermal activation energy have been obtained from electrical investigations. The influence of sputtering process conditions on optical and electrical properties has been discussed

Photocatalytic properties of Ti–V oxides thin films

In this work, the photocatalytic properties of Ti–V oxides thin films with 19 and 23 at.% of vanadium addition have been outlined. The films were deposited by the high energy reactive magnetron sputtering method. X-ray photoelectron spectroscopy measurements were done in order to determine the chemical composition and binding energy of the elements on the samples surface. Additionally, based on wettability measurements, the water contact angles were evaluated and were equal to ca. 94° and 55° for thin films with 19 and 23 at.% of V, respectively. This testifies about hydrophilic and hydrophobic properties, respectively. Photoactivity of thin films was determined by percent decomposition of phenol for 5 hours during UV–vis radiation exposure. The highest photocatalytic activity of 6.2%/cm2 was obtained for thin films with 19 at.% of V. It has been found that an increase in V amount in Ti–V oxides thin films to 23 at.% results in lowered to 3%/cm2 photocatalytic activity

Thin Films Based on Nanocrystalline TiO2TiO_{2} for Transparent Electronics

In this work, investigations of structural, optical and electrical properties of transparent oxide semiconductor thin films based on $TiO_{2}$ doped with Eu, Pd and Tb, Pd have been presented. The transparent oxide semiconductor nanocrystalline thin films were prepared by magnetron sputtering process. It was shown that doping with selected elements results in semiconducting properties of prepared thin films of oxides with p-($TiO_{2}$:(Tb, Pd)) or n-type ($TiO_{2}$:(Eu, Pd)) of electrical conduction

Badanie właściwości elektrycznych cienkich warstw TiO2 domieszkowanych Eu I Pd naniesionych na podłoża krzemowe

In this work, investigations of electrical properties of Eu and Pd-doped TiO2 thin films have been outlined. Our previous studies [4, 6] of Eu and Pd-doped TiO2, have shown the nanocrystalline structure and high transparency in visible region (about 70%). Now, it has been shown that by incorporation of Pd and Eu dopants into TiO2 matrix, its properties can be modified so as to obtain simultaneously electrically and optically active oxide-semiconductor with specified type of electrical conduction at room temperature. Pd dopant changes the electrical properties of TiO2 from dielectric oxide to conducting oxide. Samples were examined by means of theromelectrical, current-voltage (I-V), transient photovoltage and optical beam induced current OBIC (Optical Beam Induced Current). I-V measurements showed formation of electrical junctions at the interface of semiconducting thin films of metal oxides and silicon substrate (TOS-Si). The presence of build-in potential has been confirmed by OBIC through created maps of photocurrent distribution generated in the active areas of prepared TOS-Si heterojunctions.W niniejszej pracy przedstawiono badanie właściwości elektrycznych cienkich warstw TiO2 domieszkowanych Eu i Pd. Pokazano, że wprowadzenie domieszki Eu i Pd do matrycy TiO2 modyfikuje jej właściwości, pozwala otrzymać cienkie warstwy elektrycznie i optycznie aktywne. Dodatkowo, wytworzone tlenki posiadają określony typ przewodnictwa elektrycznego w temperaturze pokojowej. Decydujący wpływ na właściwości elektryczne matrycy TiO2 miała domieszka Pd, która umożliwiła zmianę właściwości cienkich warstw dielektrycznych na półprzewodnikowe. Próbki badano za pomocą charakterystyk termoelektrycznych, charakterystyk prądowo-napięciowych (I-V) oraz metodą OBIC. Na podstawie pomiarów I-V zaobserwowano formowanie się złącza na granicy przezroczysty tlenek półprzewodnikowy-podłoże krzemowe (TOS-Si). Mapy rozkładu fotoprądu generowanego w obszarach aktywnych wytworzonego heterozłącza TOS-Si potwierdziły obecność potencjału wbudowanego