Tunability of the optical absorption in small silver cluster-polymer hybrid systems

We have calculated the absorption characteristics of different hybrid systems consisting of Ag, Ag2 or Ag3 atomic clusters and poly(methacrylic acid) (PMAA) using the time-dependent density-functional theory. The polymer is found to have an extensive structural-dependency on the spectral patterns of the hybrid systems relative to the bare clusters. The absorption spectrum can be `tuned' to the visible range for hybrid systems with an odd number of electrons per silver cluster, whereas for hybrid systems comprising an even number of electrons, the leading absorption edge can be shifted up to about 4.5 eV. The results give theoretical support to the experimental observations on the absorption in the visible range in metal cluster-polymer hybrid structures.Comment: Updated layout and minor changes in versions 2 and

Multi-locus transcranial magnetic stimulation—theory and implementation

Background: Transcranial magnetic stimulation (TMS) is a non-invasive brain stimulation method: a magnetic field pulse from a TMS coil can excite neurons in a desired location of the cortex. Conventional TMS coils cause focal stimulation underneath the coil centre; to change the location of the stimulated spot, the coil must be moved over the new target. This physical movement is inherently slow, which limits, for example, feedback-controlled stimulation. Objective: To overcome the limitations of physical TMS-coil movement by introducing electronic targeting. Methods: We propose electronic stimulation targeting using a set of large overlapping coils and introduce a matrix-factorisation-based method to design such sets of coils. We built one such device and demonstrated the electronic stimulation targeting in vivo. Results: The demonstrated two-coil transducer allows translating the stimulated spot along a 30-mmlong line segment in the cortex; with five coils, a target can be selected from within a region of the cortex and stimulated in any direction. Thus, far fewer coils are required by our approach than by previously suggested ones, none of which have resulted in practical devices. Conclusion: Already with two coils, we can adjust the location of the induced electric field maximum along one dimension, which is sufficient to study, for example, the primary motor cortex. (C) 2018 The Author(s). Published by Elsevier Inc.Peer reviewe

Submonolayer Growth with Anomalously High Island Density in Hyperthermal Deposition

We present a rate equation model for submonolayer island growth under conditions where hyperthermal deposition techniques such as low-energy ion deposition are employed to achieve smooth layer-by-layer growth. By asymptotic analysis, we demonstrate that the model exhibits stationary behavior with well-defined dynamic and growth exponents β and χ, respectively, in the limit of small and high detachment rates. We verify these predictions by using the particle coalescence simulation method. The simulations reveal the existence of a relatively sharp transition regime with an increasing detachment rate of adatoms from high values of the growth exponent β≈1 to much smaller values of β determined by detachment and island diffusion processes. Our numerical results for the island size distribution indicate an anomalously high number of small islands, in agreement with available experimental data.Peer reviewe

Effect of the surrounding oxide on the photoabsorption spectra of Si nanocrystals

A systematic study of the optical absorption of small silicon nanocrystals (Si-NCs) embedded in silicon dioxide is performed using real-time time-dependent density-functional theory. The modeled Si-NCs contain up to 47 Si atoms with the surrounding oxide being described by a shell of SiO2. The oxide-embedded Si-NCs exhibit absorption spectra that differ significantly from the spectra of the hydrogen-passivated Si-NCs. In particular, the minimum absorption energy is found to decrease when the Si-NCs are exposed to dioxide coating. Unexpectedly, the absorption energy of the oxide-embedded Si-NCs remains approximately constant for core sizes down to 17 atoms, whereas the absorption energy of the hydrogen-passivated Si-NCs increases with decreasing crystal size. This trend suggests a different mechanism for producing the lowest-energy excitations in these two cases.Peer reviewe

Role of concerted atomic movements on the diffusion of small islands on fcc(100) metal surfaces

The master equation formalism is used to analytically calculate the center-of-mass diffusion coefficient for small two-dimensional islands on fcc(100) metal surfaces. We consider the case of Cu on Cu(100) containing up to nine atoms, with energetics obtained from semiempirical interaction potentials. In the case where only single-particle processes are taken into account, the analytic results agree well with previous Monte Carlo simulation data. However, when recently proposed many-particle processes are included, in some cases the diffusion coefficients increase by an order of magnitude at room temperatures. Qualitatively, the oscillatory behavior of diffusion as a function of the island size is not affected by the many-particle processes.Peer reviewe

Coil optimisation for transcranial magnetic stimulation in realistic head geometry

Background: Transcranial magnetic stimulation (TMS) allows focal, non-invasive stimulation of the cortex. A TMS pulse is inherently weakly coupled to the cortex; thus, magnetic stimulation requires both high current and high voltage to reach sufficient intensity. These requirements limit, for example, the maximum repetition rate and the maximum number of consecutive pulses with the same coil due to the rise of its temperature. Objective: To develop methods to optimise, design, and manufacture energy-efficient TMS coils in realistic head geometry with an arbitrary overall coil shape. Methods: We derive a semi-analytical integration scheme for computing the magnetic field energy of an arbitrary surface current distribution, compute the electric field induced by this distribution with a boundary element method, and optimise a TMS coil for focal stimulation. Additionally, we introduce a method for manufacturing such a coil by using Litz wire and a coil former machined from polyvinyl chloride. Results: We designed, manufactured, and validated an optimised TMS coil and applied it to brain stimulation. Our simulations indicate that this coil requires less than half the power of a commercial figure-of-eight coil, with a 41% reduction due to the optimised winding geometry and a partial contribution due to our thinner coil former and reduced conductor height. With the optimised coil, the resting motor threshold of abductor pollicis brevis was reached with the capacitor voltage below 600 V and peak current below 3000 A. Conclusion: The described method allows designing practical TMS coils that have considerably higher efficiency than conventional figure-of-eight coils. (C) 2017 Elsevier Inc. All rights reserved.Peer reviewe

Influence of Collision Cascade Statistics on Pattern Formation of Ion-Sputtered Surfaces

Theoretical continuum models that describe the formation of patterns on surfaces of targets undergoing ion-beam sputtering, are based on Sigmund's formula, which describes the spatial distribution of the energy deposited by the ion. For small angles of incidence and amorphous or polycrystalline materials, this description seems to be suitable, and leads to the classic BH morphological theory [R.M. Bradley and J.M.E. Harper, J. Vac. Sci. Technol. A 6, 2390 (1988)]. Here we study the sputtering of Cu crystals by means of numerical simulations under the binary-collision approximation. We observe significant deviations from Sigmund's energy distribution. In particular, the distribution that best fits our simulations has a minimum near the position where the ion penetrates the surface, and the decay of energy deposition with distance to ion trajectory is exponential rather than Gaussian. We provide a modified continuum theory which takes these effects into account and explores the implications of the modified energy distribution for the surface morphology. In marked contrast with BH's theory, the dependence of the sputtering yield with the angle of incidence is non-monotonous, with a maximum for non-grazing incidence angles.Comment: 12 pages, 13 figures, RevTe