108 resultados para Doping atoms


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The relativistic distorted-wave Born approximation is used to calculate differential and total cross sections for inner shell ionization of neutral atoms by electron and positron impact. The target atom is described within the independent-electron approximation using the self-consistent Dirac-Fock-Slater potential. The distorting potential for the projectile is also set equal to the Dirac-Fock-Slater potential. For electrons, this guarantees orthogonality of all the orbitals involved and simplifies the calculation of exchange T-matrix elements. The interaction between the projectile and the target electrons is assumed to reduce to the instantaneous Coulomb interaction. The adopted numerical algorithm allows the calculation of differential and total cross sections for projectiles with kinetic energies ranging from the ionization threshold up to about ten times this value. Algorithm accuracy and stability are demonstrated by comparing differential cross sections calculated by our code with the distorting potential set to zero with equivalent results generated by a more robust code that uses the conventional plane-wave Born approximation. Sample calculation results are presented for ionization of K- and L-shells of various elements and compared with the available experimental data.

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Two-dimentional systems of trapped samples of few cold bosonic atoms submitted to strong rotation around the perpendicular axis may be realized in optical lattices and microtraps. We investigate theoretically the evolution of ground state structures of such systems as the rotational frequency Omega increases. Various kinds of ordered structures are observed. In some cases, hidden interference patterns exhibit themselves only in the pair correlation function; in some other cases explicit broken-symmetry structures appear that modulate the density. For N < 10 atoms, the standard scenario, valid for large sytems is absent, and is only gradually recovered as N increases. On the one hand, the Laughlin state in the strong rotational regime contains ordered structures much more similar to a Wigner molecule than to a fermionic quantum liquid. On the other hand, in the weak rotational regime, the possibility to obtain equilibrium states, whose density reveals an array of vortices, is restricted to the vicinity of some critical values of the rotational frequency Omega.

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Monte Carlo calculations of the isothermal elastic constants of the beta-CuxZn1-x alloy system as a function of the composition have been carried out. We assume the atoms interact via a two-body Morse potential function and use numerical values for the potential parameters evaluated taking into account experimental data. We find a quite good agreement between our results and the expected experimental behavior.

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The plume generated by ablation of hydroxyapatite targets under ArF excimer laser irradiation has been investigated by means of fast intensified CCD-imaging and optical emission spectroscopy. Results have shown that the plume splits into two plasma clouds as it expands. Time and spatial resolved spectra have revealed that under the experiment conditions emission is mostly due to calcium neutral atoms and calcium oxide molecular radicals. Imaging of the plume with the aid of bandpass filters has demonstrated that the emissive species in the larger and faster plasma cloud are calcium neutral atoms, whereas in the smaller and slower one they are calcium oxide molecular radicals

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Highly transparent and stoichiometric boron nitride (BN) films were deposited on both electrodes (anode and cathode) of a radio-frequency parallel-plate plasma reactor by the glow discharge decomposition of two gas mixtures: B2H6-H2-NH3 and B2H6-N2. The chemical, optical, and structural properties of the films, as well as their stability under long exposition to humid atmosphere, were analyzed by x-ray photoelectron, infrared, and Raman spectroscopies; scanning and transmission electron microscopies; and optical transmittance spectrophotometry. It was found that the BN films grown on the anode using the B2H6-H2-NH3 mixture were smooth, dense, adhered well to substrates, and had a textured hexagonal structure with the basal planes perpendicular to the film surface. These films were chemically stable to moisture, even after an exposition period of two years. In contrast, the films grown on the anode from the B2H6-N2 mixture showed tensile stress failure and were very unstable in the presence of moisture. However, the films grown on the cathode from B2H6-H2-NH3 gases suffered from compressive stress failure on exposure to air; whereas with B2H6-N2 gases, adherent and stable cathodic BN films were obtained with the same crystallographic texture as anodic films prepared from the B2H6-H2-NH3 mixture. These results are discussed in terms of the origin of film stress, the effects of ion bombardment on the growing films, and the surface chemical effects of hydrogen atoms present in the gas discharge.

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The formation of coherently strained three-dimensional (3D) islands on top of the wetting layer in the Stranski-Krastanov mode of growth is considered in a model in 1 + 1 dimensions accounting for the anharmonicity and nonconvexity of the real interatomic forces. It is shown that coherent 3D islands can be expected to form in compressed rather than expanded overlayers beyond a critical lattice misfit. In expanded overlayers the classical Stranski-Krastanov growth is expected to occur because the misfit dislocations can become energetically favored at smaller island sizes. The thermodynamic reason for coherent 3D islanding is incomplete wetting owing to the weaker adhesion of the edge atoms. Monolayer height islands with a critical size appear as necessary precursors of the 3D islands. This explains the experimentally observed narrow size distribution of the 3D islands. The 2D-3D transformation takes place by consecutive rearrangements of mono- to bilayer, bi- to trilayer islands, etc., after the corresponding critical sizes have been exceeded. The rearrangements are initiated by nucleation events, each one needing to overcome a lower energetic barrier than the one before. The model is in good qualitative agreement with available experimental observations.

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We investigate the depinning transition occurring in dislocation assemblies. In particular, we consider the cases of regularly spaced pileups and low-angle grain boundaries interacting with a disordered stress landscape provided by solute atoms, or by other immobile dislocations present in nonactive slip systems. Using linear elasticity, we compute the stress originated by small deformations of these assemblies and the corresponding energy cost in two and three dimensions. Contrary to the case of isolated dislocation lines, which are usually approximated as elastic strings with an effective line tension, the deformations of a dislocation assembly cannot be described by local elastic interactions with a constant tension or stiffness. A nonlocal elastic kernel results as a consequence of long-range interactions between dislocations. In light of this result, we revise statistical depinning theories of dislocation assemblies and compare the theoretical results with numerical simulations and experimental data.

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The synthesis of spinel ferrites with composition Zn1-2xNaxFe2+xO4has been performed and the composition range in which single phase samples are obtained has been defined. The characterization of the samples has been carried out from atomic absorption and X-ray fluorescence analyses, X-ray diffraction patterns, Mössbauer spectroscopy and thermomagnetic measurements. It is show that significant loss of Na does exist when the synthesis is performed at high temperatures. When the Na volatilization is avoided spinel oxides with Na content up to 0.25 atoms per unit formula can be obtained. In this case the increase of the interatomic distances leads to differing fundamental magnetic properties as compared to the equivalent lithium-zinc ferrites.

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The structural and electronic properties of Cu2O have been investigated using the periodic Hartree-Fock method and a posteriori density-functional corrections. The lattice parameter, bulk modulus, and elastic constants have been calculated. The electronic structure of and bonding in Cu2O are analyzed and compared with x-ray photoelectron spectroscopy spectra, showing a good agreement for the valence-band states. To check the quality of the calculated electron density, static structure factors and Compton profiles have been calculated, showing a good agreement with the available experimental data. The effective electron and hole masses have been evaluated for Cu2O at the center of the Brillouin zone. The calculated interaction energy between the two interpenetrated frameworks in the cuprite structure is estimated to be around -6.0 kcal/mol per Cu2O formula. The bonding between the two independent frameworks has been analyzed using a bimolecular model and the results indicate an important role of d10-d10 type interactions between copper atoms.

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Many strategies for treating diseases require the delivery of drugs into the cell cytoplasm following internalization within endosomal vesicles. Thus, compounds triggered by low pH to disrupt membranes and release endosomal contents into the cytosol are of particular interest. Here, we report novel cationic lysine-based surfactants (hydrochloride salts of N¿- and N¿-acyl lysine methyl ester) that differ in the position of the positive charge and the length of the alkyl chain. Amino acid-based surfactants could be promising novel biomaterials in drug delivery systems, given their biocompatible properties and low cytotoxic potential. We examined their ability to disrupt the cell membrane in a range of pH values, concentrations and incubation times, using a standard hemolysis assay as a model of endosomal membranes. Furthermore, we addressed the mechanism of surfactant-mediated membrane destabilization, including the effects of each surfactant on erythrocyte morphology as a function of pH. We found that only surfactants with the positive charge on the ¿-amino group of lysine showed pH-sensitive hemolytic activity and improved kinetics within the endosomal pH range, indicating that the positive charge position is critical for pH-responsive behavior. Moreover, our results showed that an increase in the alkyl chain length from 14 to 16 carbon atoms was associated with a lower ability to disrupt cell membranes. Knowledge on modulating surfactant-lipid bilayer interactions may help us to develop more efficient biocompatible amino acid-based drug delivery devices.

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We present the result of polar angle resolved x¿ray photoemission spectroscopy on Al(111)/O and cluster calculations of the O(1s) binding energy (BE) for various model situations. In the experimental data two O(1s) peaks are observed, separated by 1.3 eV. The angular behavior (depth¿resolution) could indicate that the lower BE peak is associated with an O atom under the surface, and the higher BE peak with an O atom above the surface. Equally, it could indicate oxygen islands on the surface where the perimeter atoms have a higher O(1s) BE than the interior atoms. The cluster calculations show that the former interpretation cannot be correct, since an O ads below the surface has a higher calculated O(1s) BE than one above. Cluster calculations simulating oxygen islands are, however, consistent with the experimental data.

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The interaction of atomic hydrogen with C4H9, Si4H9, and Ge4H9 model clusters has been studied using all-electron and pseudopotential ab initio Hartree-Fock computations with basis sets of increasing flexibility. The results show that the effect of polarization functions is important in order to reproduce the experimental findings, but their inclusion only for the atoms directly involved in the chemisorption bond is usually sufficient. For the systems H-C4H9 and H-Si4H9 all-electron and pseudopotential results are in excellent agreement when basis sets of comparable quality are used. Besides, semiempirical modified-neglect-of-differential-overlap computations provide quite reliable results both for diamond and silicon and have been used to investigate larger model clusters. The results confirm the local nature of chemisorption and further justify the use of minimal X4H9 model clusters.

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The interaction of atomic F and Cl with Si4H9 and Ge4H9 cluster models has been studied by using ab initio pseudopotentials and basis sets of increasing complexity. The results show that the effect of d orbitals is important in order to reproduce the experimental findings. However, the use of polarization functions in the atoms which are directly involved in the chemisorption bond leads to results which are very close to those obtained using extended basis sets. The local nature of the chemisorption bond is also interpreted by means of a Mulliken population analysis. For F-Si4H9 and Cl-Si4H9 the present results are in good agreement with previous ab initio all-electron calculations, and for the chemisorption of Cl on Si(111) and Ge(111) surfaces, good agreement is found with respect to the available experimental results as well as with previous slab calculations based on the local-density-functional formalism.

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The O 1s x-ray photoelectron spectroscopy spectrum for Al(111)/O at 300 K shows two components whose behavior as a function of time and variation of detection angle are consistent with either (a) a surface species represented by the higher binding-energy (BE) component and a subsurface species represented by the lower BE component, or (b) small close-packed oxygen islands with the interior atoms represented by the lower BE component and the perimeter atoms by the higher BE component. We have modeled both situations using ab initio Hartree-Fock wave functions for clusters of Al and O atoms. For an O atom in a threefold site, it was found that a below-surface position gave a higher O 1s BE than an above-surface position, incompatible with interpretation (a). This change in the O 1s BE could arise because the bond for O to Al may have a more covalent character when the O is below the surface than when it is above the surface. We present evidence consistent with this view. An O adatom island with all the O atoms in threefold sites gives calculated O 1s BE's which are significantly higher for the perimeter O atoms. Further, the results for an isolated O island without the Al substrate present also give higher BE¿s for the perimeter atoms. Both these results are consistent with interpretation (b). Published scanning-tunneling-microscopy data supports the suggestion that the chemisorbed state consists of small, close-packed islands, whereas the presence of two vibrational modes in high-resolution electron-energy-loss spectroscopy data has been interpreted as representing surface and subsurface oxygen atoms. In light of the present results, we suggest that a vibrational interpretation in terms of interior and perimeter adatoms should be considered.

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By means of the ab initio cluster-model approach, we present theoretical evidence for two different mechanisms of bonding of atomic Al to Si(111). On the atop site (T1) the interaction of atomic Al to Si(111) is characteristic of an ionic bond whereas interaction above the threefold eclipsed site (T4) leads to the formation of a typical covalent bond. Moreover, both sites have a similar interaction energy if electronic correlation effects are included. While the conclusions regarding the nature of the chemisorption bond in the two sites do not depend either on the cluster-model size, the kind of embedding hydrogen atoms used, or the quality of the wave function (Hartree-Fock or configuration interaction), the chemisorption energy depends strongly on the wave function used. In fact, inclusion of correlation energy is necessary to properly describe the interaction energies.