Effect of Rapid Thermal Annealing on the Structure and Magnetic Properties of Chemical Vapour Deposition Cobalt Layers

Future read heads in hard disc storage require high conformal coatings of metal magnetic layers over high aspect ratio profiles. This paper describes pioneering work on the use of MOCVD for the deposition of cobalt layers. While pure cobalt layers could be deposited at 400C their magnetic properties are poor. It was found that the magnetic properties of the layers could be significantly enhanced with an optimised rapid thermal anneal. This work was sponsored by Seagate Technology and led to a follow up PhD studentship on the co-deposition of cobalt and iron by MOCVD.

The extreme-ultraviolet structure and properties of a newly emerged active region

The structure and properties of a newly emerged solar active region (NOAA Active Region 7985) are discussed using the Coronal Diagnostic Spectrometer (CDS) and the Extreme- Ultraviolet Imaging Telescope (EIT) on board the Solar and Heliospheric Observatory. CDS obtained high-resolution EUV spectra in the 308-381 Angstrom and 513-633 Angstrom wavelength ranges, while EIT recorded full-disk EUV images in the He II (304 Angstrom), Fe IX/X (171 Angstrom), Fe xii (195 Angstrom), and Fe XV (284 Angstrom) bandpasses. Electron density measurements from Si rx, Si X, Fe xii, Fe XIII, and Fe xiv line ratios indicate that the region consists of a central high- density core with peak densities of the order of 1.2 x 10(10) cm(-3), which decrease monotonically to similar to5.0 X 10(8) cm(-3) at the active region boundary. The derived electron densities also vary systematically with temperature. Electron pressures as a function of both active region position and temperature were estimated using the derived electron densities and ion formation temperatures, and the constant pressure assumption was found to be an unrealistic simplification. Indeed, the active region is found to have a high-pressure core (1.3 x 10(16) cm(-3) K) that falls to 6.0 x 10(14) cm(-3) K just outside the region. CDS line ratios from different ionization stages of iron, specifically Fe xvi (335.4 Angstrom) and Fe xiv (334.4 Angstrom), were used to diagnose plasma temperatures within the active region. Using this method, peak temperatures of 2.1 x 10(6) K were identified. This is in good agreement with electron temperatures derived using EIT filter ratios and the two-temperature model of Zhang et al. The high- temperature emission is confined to the active region core, while emission from cooler (1-1.6) x 10(6) K lines originates in a system of loops visible in EIT 171 and 195 X images. Finally, the three-dimensional geometry of the active region is investigated using potential field extrapolations from a Kitt Peak magnetogram. The combination of EUV and magnetic field extrapolations extends the "core-halo" picture of active region structure to one in which the core is composed of a number of compact coronal loops that confine the hot, dense, high- pressure core plasma while the halo emission emerges from a system of cooler and more extended loops.

Density functional and Monte Carlo studies of sulfur. I. Structure and bonding in S-n rings and chains (n=2-18) (vol 118, pg 9257, 2003)

Density functional calculations have been performed for ring isomers of sulfur with up to 18 atoms, and for chains with up to ten atoms. There are many isomers of both types, and the calculations predict the existence of new forms. Larger rings and chains are very flexible, with numerous local energy minima. Apart from a small, but consistent overestimate in the bond lengths, the results reproduce experimental structures where known. Calculations are also performed on the energy surfaces of S8 rings, on the interaction between a pair of such rings, and the reaction between one S8 ring and the triplet diradical S8 chain. The results for potential energies, vibrational frequencies, and reaction mechanisms in sulfur rings and chains provide essential ingredients for Monte Carlo simulations of the liquid–liquid phase transition. The results of these simulations will be presented in Part II.

Determining the electronic structure and chemical potentials of molecules in solution

A simulation scheme is proposed for determining the excess chemical potential of a substance in solution. First, a Monte Carlo simulation is performed with classical models for solute and solvent molecules. A representative sample of these configurations is then used in a hybrid quantum/classical (QM/MM) calculation, where the solute is treated quantum-mechanically, and the average electronic structure is used to construct an improved classical model. This procedure is iterated to self-consistency in the classical model, which in practice is attained in one or two steps, depending on the quality of the initial guess. The excess free energy of the molecule within the QM/MM approach is determined relative to the classical model using thermodynamic perturbation theory with a cumulant expansion. The procedure provides a method of constructing classical point charge models appropriate for the solution and gives a measure of the importance of solvent fluctuations.

On the structure and dynamics of ionic liquids

The structure and dynamics of the ionic liquid 1-ethyl-3-methylimidazolium nitrate is studied by molecular dynamics simulations. We find long-range spatial correlations between the ions and a three-dimensional local structure that reflects the asymmetry of the cations. The main contribution to the configurational energy comes from the electrostatic interactions which leads to charge-ordering effects. Radial screening and threedimensional distribution of charge are also analyzed. The motion of a single ion is studied via velocity and reorientational correlation functions. It is found that ions "rattle" in a long-lived cage, while the orientational structure relaxes on a time scale longer than 200 ps. As in a supercooled liquid, the mean square displacements reveal a subdiffusive dynamics. In addition, the presence of dynamic heterogeneities can be detected by analyzing the non-Gaussian behavior of the van Hove correlation function and the spatial arrangement of the most mobile ions. The short-time collective dynamics is also studied through the electric current time correlation function.

Solvation Structure and Transport of Acidic Protons in Ionic Liquids: A First-principles Simulation Study

Ab initio simulations of a single molecule of HCl in liquid dimethyl imidazolium chloride [dmim][Cl] show that the acidic proton exists as a symmetric, linear ClHCl- species. Details of the solvation structure around this molecule are given. The proton-transfer process was investigated by applying a force along the antisymmetric stretch coordinate until the molecule broke. Changes in the free energy and local solvation structure during this process were investigated. In the reaction mechanism identified, a free chloride approaches the proton from the side. As the original ClHCl- distorts and the incoming chloride forms a new bond to the proton, one of the original chlorine atoms is expelled and a new linear molecule is formed.

Structure and kinetics of phosphonopyruvate hydrolase from Variovorax sp. Pal2: New insight into the divergence of catalysis within the PEP mutase/isocitrate lyase superfamily .

Phosphonopyruvate (P-pyr) hydrolase (PPH), a member of the phosphoenolpyruvate (PEP) mutase/isocitrate lyase (PEPM/ICL) superfamily, hydrolyzes P-pyr and shares the highest sequence identity and functional similarity with PEPM. Recombinant PPH from Variovorax sp. Pal2 was expressed in Escherichia coli and purified to homogeneity. Analytical gel filtration indicated that the protein exists in solution predominantly as a tetramer. The PPH pH rate profile indicates maximal activity over a broad pH range.The steady-state kinetic constants determined for a rapid equilibrium ordered kinetic mechanism with Mg+2 binding first (Kd =140 ± 40 M), are kcat = 105 ± 2 s-1 and P-pyr Km = 5 ± 1 M. PEP (slow substrate kcat = 2 × 10-4 s-1), oxalate, and sulfopyruvate are competitive inhibitors with Ki values of 2.0 ± 0.1 mM, 17 ± 1 M, and 210 ± 10 M, respectively. Three PPH crystal structures have been determined, that of a ligand-free enzyme, the enzyme bound to Mg2+ and oxalate (inhibitor), and the enzyme bound to Mg2+ and P-pyr (substrate). The complex with the inhibitor was obtained by cocrystallization, whereas that with the substrate was obtained by briefly soaking crystals of the ligand-free enzyme with P-pyr prior to flash cooling. The PPH structure resembles that of the other members of the PEPM/ICL superfamily and is most similar to the functionally related enzyme, PEPM. Each monomer of the dimer of dimers exhibits an (/)8 barrel fold with the eighth helix swapped between two molecules of the dimer. Both P-pyr and oxalate are anchored to the active site by Mg2+. The loop capping the active site is disordered in all three structures, in contrast to PEPM, where the equivalent loop adopts an open or disordered conformation in the unbound state but sequesters the inhibitor from solvent in the bound state. Crystal packing may have favored the open conformation of PPH even when the enzyme was cocrystallized with the oxalate inhibitor. Structure alignment of PPH with other superfamily members revealed two pairs of invariant or conservatively replaced residues that anchor the flexible gating loop. The proposed PPH catalytic mechanism is analogous to that of PEPM but includes activation of a water nucleophile with the loop Thr118 residue.

Structure and dynamics of a confined ionic liquid. topics of relevance to dye-sensitized solar cells

The behavior of a model ionic liquid (IL) confined between two flat parallel walls was studied at various interwall distances using computer simulations. The results focus both on structural and dynamical properties. Mass and charge density along the confinement axis reveal a structure of layers parallel to the walls that leads to an oscillatory profile in the electrostatic potential. Orientational correlation functions indicate that cations at the interface orient tilted with respect to the surface and that any other orientational order is lost thereafter. The diffusion coefficients of the ions exhibit a maximum as a function of the confinement distance, a behavior that results from a combination of the structure of the liquid as a whole and a faster molecular motion in the vicinity of the walls. We discuss the relevance of the present results and elaborate on topics that need further attention regarding the effects of ILs in the functioning of IL-based dye-sensitized solar cells.