First-principles calculations of the electrical properties of LaAlO3 and its interface with Si

LaAlO3 is one of the potential candidates to replace SiO2 as a high permittivity dielectric for future generations of metal-oxide-semiconductor field effect transistors. Using first-principles plane-wave calculations within density functional theory, its bulk and surface electronic properties and the relative stability of cubic c-LaAlO3(001)/Si(001) interfaces are investigated. In agreement with experiment, our study shows that the dielectric constant of crystalline LaAlO3 (similar to 30) is comparable to that of hexagonal La2O3. To accurately calculate the c-LaAlO3(001) surface energy, several ways of eliminating the surface dipole moment of the polar surface are presented, with the transfer of an oxygen anion from one boundary surface to the other being identified as the energetically most favorable mechanism. We have found that lanthanum-terminated c-LaAlO3(001)/Si(001) interfaces are in general more stable than aluminum-terminated interfaces for both the oxidized and nonoxidized Si(001) surfaces. We have also identified a significant reduction of the c-LaAlO3(001)/Si(001) valence band offset due to the creation of interface dipoles for O-rich interfaces. Analysis of the density of interface states shows that La-Si bonds at the c-LaAlO3(001)/Si(001) interface do not create interface states in the silicon band gap, in contrast to Hf-Si bonds in m-HfO2(001)/Si(001) interfaces studied previously.722

Segregation trends of the metal alloys Mo-Re and Mo-Pt on HfO2: A first-principles study

Using first-principles calculations, we compared the segregation trends at the surface of metal alloys with those at an interface with HfO2. The choice of this oxide was motivated by its significance as a potential replacement for SiO2 in advanced transistors. We considered Mo-Re and Mo-Pt alloys as typical examples of disordered and ordered alloys, respectively. The segregation to the surface/interface was analyzed in terms of metal and oxygen adsorption energies. It is shown that chemical bonding at the metal/oxide interface strongly influences segregation both in Mo-Re and Mo-Pt alloys. In particular, bonding with oxygen atoms at the oxide/Mo-Re alloy interface depletes the Re content of the interfacial layer. In the case of Mo-Pt on HfO2 an oxygen-rich interface promotes the formation of one monolayer (but not two monolayers) of Mo separating PtMox from HfO2, while a stoichiometric interface favors an abrupt PtMox/HfO2 interface. This study also shows that the presence of Mo in the alloy stabilizes Pt which can potentially decrease the tendency of Pt to diffuse into the oxide matrix. The individual constituents of these intermetallic compounds exhibit high vacuum work functions, and therefore these alloys are also likely to have sufficiently high work functions to be considered as promising candidates for p-type gate electrodes in future generations of transistors. (c) 2006 American Institute of Physics.100

Extraction, quantification and degree of polymerization of yacon (Smallanthus sonchifolia) fructans

Yacon tubers have been a distinguished alternative of fructans, drawing the attention of researchers and food industries. Since fructans are carbohydrate reserves storage can reduce their contents. Additionally, the type of extraction used can provide a higher yield of fructans. Therefore, it was necessary to study yacon storage and its influence on the extraction and quantification of fructans. Thus, the objective of this study was to evaluate three fructan extractions (water 75°C, water 95°C, ethanol 90°C) in yacon with 3 sizes (large, medium, small), stored for 20 days, at room temperature as well as to compare two quantification techniques. The three extractions can be used when fructans are quantified by high performance liquid chromatography (HPLC). For quantification by spectrometry, the best extraction method was ethanol at 90°C. Medium and small-sized tubers presented the highest contents of fructans that large tubers, and storage negatively influenced these contents. Fructan quantification by HPLC was higher than the spectrophotometric technique. All treatments showed a degree of polymerization in the range from 3 to 7, allowing numerous technological applications for fructans present in yacon.Key words: Fructooligosaccharides, storage, tuber size

Survival of extremophilic yeasts to the stratospheric environment on balloon flights and laboratory simulations

The high-altitude atmosphere is a harsh environment with extremely low temperatures, low pressure, and high UV irradiation. For this reason, it has been proposed as an analogue for Mars, presenting deleterious factors similar to those on the surface of that planet. We evaluated the survival of extremophilic UV-resistant yeasts isolated from a high-elevation area in the Atacama Desert under stratospheric conditions. As biological controls, intrinsically resistant Bacillus subtilis spores were used. Experiments were performed in two independent stratospheric balloon flights and with an environmental simulation chamber. The three following different conditions were evaluated: (i) desiccation, (ii) desiccation plus exposure to stratospheric low pressure and temperature, and (3) desiccation plus exposure to the full stratospheric environment (UV, low pressure, and temperature). Two strains, Naganishia (Cryptococcus) friedmannii 16LV2 and Exophiala sp. strain 15LV1, survived full exposures to the stratosphere in larger numbers than did B. subtilis spores. Holtermanniella watticus (also known as Holtermanniella wattica) 16LV1, however, suffered a substantial loss in viability upon desiccation and did not survive the stratospheric UV exposure. The remarkable resilience of N. friedmannii and Exophiala sp. 15LV1 under the extreme Mars-like conditions of the stratosphere confirms its potential as a eukaryotic model for astrobiology. Additionally, our results with N. friedmannii strengthen the recent hypothesis that yeasts belonging to the Naganishia genus are fit for aerial dispersion, which might account for the observed abundance of this species in high-elevation soils

Comparison of 2D and 3D calculation of left ventricular torsion as circumferential-longitudinal shear angle using cardiovascular magnetic resonance tagging

<p>Abstract</p> <p>Purpose</p> <p>To compare left ventricular (LV) torsion represented as the circumferential-longitudinal (CL) shear angle between 2D and 3D quantification, using cardiovascular magnetic resonance (CMR).</p> <p>Methods</p> <p>CMR tagging was performed in six healthy volunteers. From this, LV torsion was calculated using a 2D and a 3D method. The cross-correlation between both methods was evaluated and comparisons were made using Bland-Altman analysis.</p> <p>Results</p> <p>The cross-correlation between the curves was <it>r</it>²= 0.97 ± 0.02. No significant time-delay was observed between the curves. Bland-Altman analysis revealed a significant positive linear relationship between the difference and the average value of both analysis methods, with the 2D results showing larger values than the 3D. The difference between both methods can be explained by the definition of the 2D method.</p> <p>Conclusion</p> <p>LV torsion represented as CL shear quantified by the 2D and 3D analysis methods are strongly related. Therefore, it is suggested to use the faster 2D method for torsion calculation.</p

Vermiculite bio-barriers for Cu and Zn remediation: an eco-friendly approach for freshwater and sediments protection

The increase in heavy metal contamination in freshwater systems causes serious environmental problems in most industrialized countries, and the effort to find ecofriendly techniques for reducing water and sediment contamination is fundamental for environmental protection. Permeable barriers made of natural clays can be used as low-cost and eco-friendly materials for adsorbing heavy metals from water solution and thus reducing the sediment contamination. This study discusses the application of permeable barriers made of vermiculite clay for heavy metals remediation at the interface between water and sediments and investigates the possibility to increase their efficiency by loading the vermiculite surface with a microbial biofilm of Pseudomonas putida, which is well known to be a heavy metal accumulator. Some batch assays were performed to verify the uptake capacity of two systems and their adsorption kinetics, and the results indicated that the vermiculite bio-barrier system had a higher removal capacity than the vermiculite barrier (?34.4 and 22.8 % for Cu and Zn, respectively). Moreover, the presence of P. putida biofilm strongly contributed to fasten the kinetics of metals adsorption onto vermiculite sheets. In open-system conditions, the presence of a vermiculite barrier at the interface between water and sediment could reduce the sediment contamination up to 20 and 23 % for Cu and Zn, respectively, highlighting the efficiency of these eco-friendly materials for environmental applications. Nevertheless, the contribution of microbial biofilm in open-system setup should be optimized, and some important considerations about biofilm attachment in a continuous-flow system have been discussed.This work has been produced thanks to the collaboration of Dip.SA (University of Bologna) and IBB (University of Minho). A particular acknowledgment is due to Dr. E. Rosales. The work was partially financed by the FCT Strategic Project Pest-OE/EQB/LA0023 and the Project ‘‘BioEnv—Biotechnology and Bioengineering for a sustainable world,’’ co-funded by the Programa Operacional Regional do Norte (ON.2–O Novo Norte), QREN, FEDER