Stability and physicochemical principles for icosahedral Ti12X (X = Li to Xe) clusters: a DFT study.

Results about stability, electronic structure and characteristic electronic properties are reported for cluster structures based on icosahedra structure with a composition of Ti12X (X = Li to Xe) within the generalized gradient approximation of the density functional theory. It is demonstrated that several elements allow an improvement on the stability of Ti13 by a doping process where the central atoms is substituted. C, Si, P, Co, Ge, Ru and Te lead to the largest gain in energy, while the HOMO-LUMO maximum gap distinguishes to just C, Si, P and Te as the most probable to be found in experimental samples. The analysis included physicochemical study of the most stable clusters to predict chemical affinity and new properties. Results reported here are in agreement with partial studies of Ti12X but because of the considered elements, a new scope is open of possible application mainly in the fields as sensors, catalysis and medicine, where the chemical selectivity is an important parameter.

Local and global control of high-period unstable orbits in reversible maps.

We study the nonlinear dynamics of a complex system, described by a two-dimensional reversible map. The phase space of this map exhibits elements typical of Hamiltonian systems (stability islands) as well as of dissipative systems (attractor). Due to the interaction between the stability islands and the attractor, the transition to chaos in this system occurs through the collapse of the stability island and stochastization of the limiting-cycles orbits. We show how to apply the method of discrete parametric control to stabilize unstable high-period orbits. To achieve highly efficient control we introduce the concepts of local and global control. These concepts are useful in situations where there are "dangerous" points on the target orbit, i.e., the points where the probability of breakdown of control is high. As a result, the dangerous points turn out to be much more sensitive to external noise than other points on the orbit, and only the dangerous points determine how effective the control is.

Characterization of hydroxyapatite by electron microscopy.

The obtention of hydroxyapatite (HAp) is reported using brushite (CaHPO4.2H2O) and the skeleton of a starfish (Mellita eduardobarrosoi sp. nov.), primarily composed of magnesian calcite ((Ca,Mg)CO3) as precursors. Stoichiometric amounts of both were reacted under hydrothermal conditions: a pressure of 5.8 MPa and a temperature of 200 degrees C for 2, 4, 6, 8, 10, and 20 h of reaction times. The samples obtained were characterized by means of scanning electron microscopy, X-ray diffraction, infrared spectroscopy, and transmission electron microscopy. Two defined populations of HAp fibers were found: A bundle of fibers 75 mum in length and 1-13 mum in diameter, and a second bundle of fibers 5 mum in length and less than 0.5 mum in diameter. Furthermore, an increase in HAp formation and a Ca/P ratio as a function of reaction time were observed. The growth mechanism of HAp is also discussed.