Controlling the spin of metal atoms adsorbed on oxide surfaces: Ni on regular and defective sites of the MgO(001) surface

We have analyzed the relative energy of nonmagnetic and magnetic low-lying electronic states of Ni atoms adsorbed on regular and defective sites of the MgO(001) surface. To this end cluster and periodic surface models are used within density functional theory. For Ni atoms adsorbed on oxygen vacancies at low coverage, the interaction energy between the metal and the support is much larger than on regular sites. Strong bonding results in a diamagnetic adsorbed species and the energy required to reach the high-spin state increases. Moreover, a correlation appears between the low-spin to high-spin energy difference and the interaction energy hypothesizing that it is possible to prepare the surface to tune the high-spin to low-spin energy difference. Magnetic properties of adsorbed thin films obtained upon increasing coverage are more difficult to interpret. This is because the metallic bond is readily formed and dominates over the effect of the atoms directly bound to the vacancy.

Conduction mechanisms and charge storage in Si-nanocrystals metal-oxide-semiconductor memory devices studied with conducting atomic force microscopy

In this work, we demonstrate that conductive atomic force microscopy (C-AFM) is a very powerful tool to investigate, at the nanoscale, metal-oxide-semiconductor structures with silicon nanocrystals (Si-nc) embedded in the gate oxide as memory devices. The high lateral resolution of this technique allows us to study extremely small areas ( ~ 300nm2) and, therefore, the electrical properties of a reduced number of Si-nc. C-AFM experiments have demonstrated that Si-nc enhance the gate oxide electrical conduction due to trap-assisted tunneling. On the other hand, Si-nc can act as trapping centers. The amount of charge stored in Si-nc has been estimated through the change induced in the barrier height measured from the I-V characteristics. The results show that only ~ 20% of the Si-nc are charged, demonstrating that the electrical behavior at the nanoscale is consistent with the macroscopic characterization.

Nanometer-scale oxidation of Si(100) surfaces by tapping mode atomic force microscopy

The nanometer¿scale oxidation of Si(100) surfaces in air is performed with an atomic force microscope working in tapping mode. Applying a positive voltage to the sample with respect to the tip, two kinds of modifications are induced on the sample: grown silicon oxide mounds less than 5 nm high and mounds higher than 10 nm (which are assumed to be gold depositions). The threshold voltage necessary to produce the modification is studied as a function of the average tip¿to¿sample distance.

Recombination dynamics in ZnO nanowires: Surfaces states versus mode quality factor

In this work, we investigate the influence of finite size on the recombinations dynamics of ZnO nanowires. We demonstrate that diameter as well as lenght of nanowires determine the lifetime of the neutral donor bound excitons. Our findings suggest that while the length is mainly responsible for different mode quality factors of the cavity-like nanowires, the diameter determines the influence of surface states as alternative recombinations channels for the optical modes trapped in the nanocavity. In addition, comparing nanowires grown using different catalyst we show that the surfaces states strongly depend on each precursor characteristics.

On an upper bound for the arithmetic self-intersection number of the dualizing sheaf on arithmetic surfaces

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Intersection Pairing and intersection motive of surfaces

We construct the Chow motive modelling intersection co-homology of a proper surface. We then study its functoriality properties. Using Murre's decompositions of the motive of a desingularization into KÄunneth components [Mr1], we show that such decompositions exist also for the intersection motive.

Pure motives, mixed motives and extensions of motives associated to singular surfaces

We first recall the construction of the Chow motive modelling intersection cohomology of a proper surface X and study its fundamental properties. Using Voevodsky's category of effective geometrical motives, we then study the motive of the exceptional divisor D in a non-singular blow-up of X. If all geometric irreducible components of D are of genus zero, then Voevodsky's formalism allows us to construct certain one-extensions of Chow motives, as canonical subquotients of the motive with compact support of the smooth part of X. Specializing to Hilbert-Blumenthal surfaces, we recover a motivic interpretation of a recent construction of A. Caspar.

Random graphs on surfaces

Counting labelled planar graphs, and typical properties of random labelled planar graphs, have received much attention recently. We start the process here of extending these investigations to graphs embeddable on any fixed surface S. In particular we show that the labelled graphs embeddable on S have the same growth constant as for planar graphs, and the same holds for unlabelled graphs. Also, if we pick a graph uniformly at random from the graphs embeddable on S which have vertex set {1, . . . , n}, then with probability tending to 1 as n → ∞, this random graph either is connected or consists of one giant component together with a few nodes in small planar components.

A computational and geometric approach to phase resetting curves and surfaces

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Parametrization of spectral surfaces of a class of periodic 5-diagonal matrices

The main result of this work is a parametric description of the spectral surfaces of a class of periodic 5-diagonal matrices, related to the strong moment problem. This class is a self-adjoint twin of the class of CMV matrices. Jointly they form the simplest possible classes of 5-diagonal matrices.

Equilibrium of drops on inclined hydrophilic surfaces

Why does not gravity make drops slip down the inclined surfaces, e.g., plant leaves? The current explanation is based on the existence of surface inhomogeneities, which cause a sustaining force that pins the contact line. Following this theory, the drop remains in equilibrium until a critical value of the sustaining force is reached. We propose an alternative analysis, from the point of view of energy balance, for the particular case in which the drop leaves a liquid film behind. The critical angle of the inclined surface at which the drop slips down is predicted. This result does not depend explicitly on surface inhomogeneities, but only on the drop size and surface tensions. There is good agreement with experiments for contact angles below 90° where the formation of the film is expected, whereas for greater contact angles great discrepancies arise

Basis set superposition error-counterpoise corrected potential energy surfaces : application to hydrogen peroxide ... X (X=F-, Cl-, Br-, Li+, Na+) complexes

Møller-Plesset (MP2) and Becke-3-Lee-Yang-Parr (B3LYP) calculations have been used to compare the geometrical parameters, hydrogen-bonding properties, vibrational frequencies and relative energies for several X- and X+ hydrogen peroxide complexes. The geometries and interaction energies were corrected for the basis set superposition error (BSSE) in all the complexes (1-5), using the full counterpoise method, yielding small BSSE values for the 6-311 + G(3df,2p) basis set used. The interaction energies calculated ranged from medium to strong hydrogen-bonding systems (1-3) and strong electrostatic interactions (4 and 5). The molecular interactions have been characterized using the atoms in molecules theory (AIM), and by the analysis of the vibrational frequencies. The minima on the BSSE-counterpoise corrected potential-energy surface (PES) have been determined as described by S. Simón, M. Duran, and J. J. Dannenberg, and the results were compared with the uncorrected PES

C-H···O H-bonded complexes: how does basis set superposition error change their potential-energy surfaces?

Geometries, vibrational frequencies, and interaction energies of the CNH⋯O3 and HCCH⋯O3 complexes are calculated in a counterpoise-corrected (CP-corrected) potential-energy surface (PES) that corrects for the basis set superposition error (BSSE). Ab initio calculations are performed at the Hartree-Fock (HF) and second-order Møller-Plesset (MP2) levels, using the 6-31G(d,p) and D95++(d,p) basis sets. Interaction energies are presented including corrections for zero-point vibrational energy (ZPVE) and thermal correction to enthalpy at 298 K. The CP-corrected and conventional PES are compared; the unconnected PES obtained using the larger basis set including diffuse functions exhibits a double well shape, whereas use of the 6-31G(d,p) basis set leads to a flat single-well profile. The CP-corrected PES has always a multiple-well shape. In particular, it is shown that the CP-corrected PES using the smaller basis set is qualitatively analogous to that obtained with the larger basis sets, so the CP method becomes useful to correctly describe large systems, where the use of small basis sets may be necessary