Chirality in Bare and Passivated Gold Nanoclusters

Chiral structures have been found as the lowest-energy isomers of bare (Au$_{28}$ and Au$_{55}) and thiol-passivated (Au$_{28}(SCH$_{3})$_{16}$and Au$_{38}(SCH_{3})_{24}) gold nanoclusters. The degree of chirality existing in the chiral clusters was calculated using the Hausdorff chirality measure. We found that the index of chirality is higher in the passivated clusters and decreases with the cluster size. These results are consistent with the observed chiroptical activity recently reported for glutahione-passivated gold nanoclusters, and provide theoretical support for the existence of chirality in these novel compounds.Comment: 5 pages, 1 figure. Submitted to PR

Structural and energetic properties of nickel clusters: 2≤N≤1502 \le N \le 150

The four most stable structures of Ni$_N$ clusters with $N$ from 2 to 150 have been determined using a combination of the embedded-atom method in the version of Daw, Baskes and Foiles, the {\it variable metric/quasi-Newton} method, and our own {\it Aufbau/Abbau} method. A systematic study of energetics, structure, growth, and stability of also larger clusters has been carried through without more or less severe assumptions on the initial geometries in the structure optimization, on the symmetry, or on bond lengths. It is shown that cluster growth is predominantly icosahedral with $islands$ of {\it fcc}, {\it tetrahedral} and {\it decahedral} growth. For the first time in unbiased computations it is found that Ni$_{147}$ is the multilayer (third Mackay) icosahedron. Further, we point to an enhanced ability of {\it fcc} clusters to compete with the icosahedral and decahedral structures in the vicinity of N=79. In addition, it is shown that conversion from the {\it hcp}/anti-Mackay kind of icosahedral growth to the {\it fcc}/Mackay one occurs within a transition layer including several cluster sizes. Moreover, we present and apply different analytical tools in studying structural and energetic properties of such a large class of clusters. These include means for identifying the overall shape, the occurrence of atomic shells, the similarity of the clusters with, e.g., fragments of the {\it fcc} crystal or of a large icosahedral cluster, and a way of analysing whether the $N$-atom cluster can be considered constructed from the $(N-1)$-atom one by adding an extra atom. In addition, we compare in detail with results from chemical-probe experiment. Maybe the most central result is that first for clusters with $N$ above 80 general trends can be identified.Comment: 37 pages, 11 figure

Casein genetic variants in ovine Merino breed

The genetic polymorphism on Merina ewe milk was investigated, using polyacrylamide gel electrophoresis at pH 8.6 and ultra thin-layer isoelectric focusing techniques, according to Krause et al. (1988), and Chianese et al. (1992). The casein fractions identified were: - Seven as1-casein phenotypes: CC, BB, BC, AB, AC, BD and CD (Chianese et al.,1996). - Three as2-casein phenotypes, provisionally nominated F, S, and I. - Three b-casein phenotypes, also provisionally nominated K, L and M, because their genetic segregation is not well known yet. The phenotypical distribution of the observed casein fractions and their adjustment to a normal distribution is presented.El polimorfismo genético de la leche de oveja Merina fue investigado mediante electroforesis en gel de poliacrilamida a pH 8,6 (PAGE) e isoelectroenfoque en gel ultrafino (UTLIEF), siguiendo las técnicas descritas por Krause et al. (1988) y Chianese et al. (1992). Dentro de las fracciones caseínicas se identificaron siete fenotipos de as1-caseína (CC, BB, BC, AB, AC, BD y CD), según la nomenclatura establecida por Chianese et al. (1996). Mientras que, a nivel de as2- y b-caseína se han observado tres perfiles electroforéticos, denominados provisionalmente F, S e I; K, L y M respectivamente, ya que no se conoce su segregación genética. Se presenta la distribución fenotípica de las fracciones caseínicas estudiadas, así como su ajuste a la distribución normal

Hacia el manejo de una herramienta por un robot NAO usando programación por demostración

Programming by demonstration is a technique where, contrary to detailed programming, the robot learns from one or several demonstrations of the execution of the task by a human or another robot. A technique which allows a humanoid robot, take a tool to the head of a screw, following a similar trajectory than demonstrated trajectory by a human being, is presented. The technique also allows variations in location and orientation in the screw head. This is achieved thanks to the use of machine vision techniques and probabilistic models estimated from the demonstrated trajectories. Image processing consists of color space segmentation, and interest point’s selection in the screw head to calculate its position and orientation. The required trajectory in the presence of variations is generated using parameterized Gaussian mixture models in the task. With the above, the new required trajectories are generated in accordance to the variations. The system operation is presented through the illustration of the new trajectories, and pictures of the robot following these trajectories. Despite some limitations of the robotic platform used, acceptable results were achieved. La programación por demostración es una técnica, donde, al contrario de la programación detallada que convencionalmente se hace al robot, éste aprende a partir de una o varias demostraciones por parte de un humano u otro robot. Se presenta una técnica que permite a un robot humanoide, llevar una herramienta hasta la cabeza de un tornillo, siguiendo una trayectoria similar a las trayectorias demostradas por un ser humano. Además, permite variaciones en la ubicación y orientación de la cabeza del tornillo. Esto se logra gracias al uso de técnicas de visión de máquina y de modelos probabilísticos estimados a partir de las trayectorias de las demostraciones. El procesamiento de la imagen consistió en la segmentación en el espacio de color, la selección de puntos de interés de la cabeza del tornillo y a partir de estos el cálculo de su posición y orientación. La trayectoria que se requiere ante las variaciones, se genera usando la técnica de modelo de mezclas de Gaussianas parametrizado en la tarea. A través de gráficas de las nuevas trayectorias e imágenes de la secuencia del robot ejecutando estas trayectorias, se muestra el funcionamiento de la técnica. Pese a algunas limitaciones de la plataforma robótica utilizada, se lograron resultados aceptables

Towards tool handling by a NAO robot using programming by demonstration

La programación por demostración es una técnica, donde, al contrario de la programación detallada que convencionalmente se hace al robot, éste aprende a partir de una o varias demostraciones por parte de un humano u otro robot. Se presenta una técnica que permite a un robot humanoide, llevar una herramienta hasta la cabeza de un tornillo, siguiendo una trayectoria similar a las trayectorias demostradas por un ser humano. Además, permite variaciones en la ubicación y orientación de la cabeza del tornillo. Esto se logra gracias al uso de técnicas de visión de máquina y de modelos probabilísticos estimados a partir de las trayectorias de las demostraciones. El procesamiento de la imagen consistió en la segmentación en el espacio de color, la selección de puntos de interés de la cabeza del tornillo y a partir de estos el cálculo de su posición y orientación. La trayectoria que se requiere ante las variaciones, se genera usando la técnica de modelo de mezclas de Gaussianas parametrizado en la tarea. A través de gráficas de las nuevas trayectorias e imágenes de la secuencia del robot ejecutando estas trayectorias, se muestra el funcionamiento de la técnica. Pese a algunas limitaciones de la plataforma robótica utilizada, se lograron resultados aceptables.Programming by demonstration is a technique where, contrary to detailed programming, the robot learns from one or several demonstrations of the execution of the task by a human or another robot. A technique which allows a humanoid robot, take a tool to the head of a screw, following a similar trajectory than demonstrated trajectory by a human being, is presented. The technique also allows variations in location and orientation in the screw head. This is achieved thanks to the use of machine vision techniques and probabilistic models estimated from the demonstrated trajectories. Image processing consists of color space segmentation, and interest point’s selection in the screw head to calculate its position and orientation. The required trajectory in the presence of variations is generated using parameterized Gaussian mixture models in the task. With the above, the new required trajectories are generated in accordance to the variations. The system operation is presented through the illustration of the new trajectories, and pictures of the robot following these trajectories. Despite some limitations of the robotic platform used, acceptable results were achieved.

Morphosedimentary and phytogeography reconstruction of the middle section of the river Jarama (Madrid, Spain) during the second half of the Holocene.

[Abstract] Two sites located on the alluvial plain of the Jarama River, near Madrid, Spain, have been studied using geological, palynological and xylological techniques. Uniquely for this region, numerous wood subfossils of Alnus and Ulmus have been found together with an strobile of Pinus halepensis. This has allowed the stablishment of a coherent radiocarbon chronology, which demonstrates that these sedimentary environments began to develop during the mid Holocene. The dated sediments, which also contains appreciable amounts of pollen, have been deposited upon older palaeosols which has in turn developed directly on the geological substrate. Palynological analyses of these levels have provided valuable insights into the floristic composition of the communities associated with the different biotopes present in the area. As a result of these multiproxy analyses an interpretation of Holocene landscape history and vegetation dynamics is presente

Direct Evidence of a Slow‐Slip Transient Modulating the Spatiotemporal and Frequency‐Magnitude Earthquake Distribution: Insights From the Armutlu Peninsula, Northwestern Turkey

Earthquakes and slow‐slip events interact, however, detailed studies investigating their interplay are still limited. We generate the highest resolution microseismicity catalog to date for the northern Armutlu Peninsula in a ∼1‐year period to perform a detailed seismicity distribution analysis and correlate the results with a local, geodetically observed slow‐slip transient within the same period. Seismicity shows a transition of cluster‐type behavior from swarm‐like to burst‐like, accompanied by an increasing relative proportion of clustered (non‐Poissonian) relative to background (Poissonian) seismicity and gradually decreasing b‐value as the geodetically observed slow‐slip transient ends. The observed slow‐slip transient decay correlates with gradually increasing effective‐stress‐drop values. The observed correlation between the b‐value and geodetic transient highlights the influence of aseismic deformation on seismic deformation and the impact of slow‐slip transients on local seismic hazard

A QM/MM approach for the study of monolayer-protected gold clusters

We report the development and implementation of hybrid methods that combine quantum mechanics (QM) with molecular mechanics (MM) to theoretically characterize thiolated gold clusters. We use, as training systems, structures such as Au25(SCH2-R)18 and Au38(SCH2-R)24, which can be readily compared with recent crystallographic data. We envision that such an approach will lead to an accurate description of key structural and electronic signatures at a fraction of the cost of a full quantum chemical treatment. As an example, we demonstrate that calculations of the 1H and 13C NMR shielding constants with our proposed QM/MM model maintain the qualitative features of a full DFT calculation, with an order-of-magnitude increase in computational efficiency.Comment: Journal of Materials Science, 201