Energetics and many-particle mechanisms of two-dimensional cluster diffusion on Cu(100) surfaces

We study the energetics and stability of small Cu clusters on Cu(100) surfaces using molecular statics combined with systematic saddle-point search methods. We find several previously overlooked concerted many-particle processes that play an important role in cluster energetics. In particular, for smaller clusters there is an internal atom row shear mechanism that in some cases determines the rate-limiting step for center-of-mass motion. Our results suggest specific reaction paths for experimentally observed cluster diffusion events.Peer reviewe

Searching for transition paths in multidimensional space with a fixed repulsive bias potential

An efficient method for searching for transition paths in a multidimensional configuration space is proposed. It is based on using a fixed, locally repulsive bias potential, which forces the system to move from a given initial state to a different final state. This simple method is very effective in determining nearby configurations and possible transition paths for many-particle systems. Once the approximate transition paths are known, the corresponding activation energies can be computed using, e.g., the nudged elastic band method. The usefulness of the present method is demonstrated for both classical and quantum-mechanical systems.Peer reviewe

Moments of work in the two-point measurement protocol for a driven open quantum system

We study the distribution of work induced by the two-point measurement protocol for a driven open quantum system. We first derive a general form for the generating function of work for the total system, bearing in mind that the Hamiltonian does not necessarily commute with its time derivative. Using this result, we then study the first few moments of work by using the master equation of the reduced system, invoking approximations similar to the ones made in the microscopic derivation of the reduced density matrix. Our results show that already in the third moment of work, correction terms appear that involve commutators between the Hamiltonian and its time derivative. To demonstrate the importance of these terms, we consider a sinusoidally, weakly driven and weakly coupled open two-level quantum system, and indeed find that already in the third moment of work, the correction terms are significant. We also compare our results to those obtained with the quantum jump method and find a good agreement.Peer reviewe

Minimum energy paths for dislocation nucleation in strained epitaxial layers

We study numerically the minimum energy path and energy barriers for dislocation nucleation in a two-dimensional atomistic model of strained epitaxial layers on a substrate with lattice misfit. Stress relaxation processes from coherent to incoherent states for different transition paths are determined using saddle point search based on a combination of repulsive potential minimization and the Nudged Elastic Band method. The minimum energy barrier leading to a final state with a single misfit dislocation nucleation is determined. A strong tensile-compressive asymmetry is observed. This asymmetry can be understood in terms of the qualitatively different transition paths for the tensile and compressive strains.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

Modeling self-organization of thin strained metallic overlayers from atomic to micron scales

A computational study of the self-organization of heteroepitaxial ultrathin metal films is presented. By means of a continuum complex field model, the relationship of the equilibrium surface patterns of the film to the adsorbate-substrate adhesion energy, as well as to the mismatch between the adsorbate and the substrate bulk lattice parameters, are obtained in both the tensile and the compressive regimes. Our approach captures pattern periodicities over large length scales, up to several hundreds of nm, retaining atomistic resolution. Thus, the results can be directly compared with experimental data, in particular for systems such as Cu/Ru(0001) and Ag/Cu(111). Three nontrivial, stable superstructures for the overlayer, namely, stripe, honeycomb, and triangular, are identified that closely resemble those observed experimentally. Simulations in nonequilibrium conditions are performed as well to identify metastable structural configurations and the dynamics of ordering of the overlayer.Peer reviewe

Patterning of Heteroepitaxial Overlayers from Nano to Micron Scales

Thin heteroepitaxial overlayers have been proposed as templates to generate stable, self-organized nanostructures at large length scales, with a variety of important technological applications. However, modeling strain-driven self-organization is a formidable challenge due to different length scales involved. In this Letter, we present a method for predicting the patterning of ultrathin films on micron length scales with atomic resolution. We make quantitative predictions for the type of superstructures (stripes, honeycomb, triangular) and length scale of pattern formation of two metal-metal systems, Cu on Ru(0001) and Cu on Pd(111). Our findings are in excellent agreement with previous experiments and call for future experimental investigations of such systems.Peer reviewe

Hemodynamic responses to emotional speech in two-month-old infants imaged using diffuse optical tomography

Emotional speech is one of the principal forms of social communication in humans. In this study, we investigated neural processing of emotionalspeech (happy, angry, sad and neutral) in the left hemisphere of 21 two-month-old infants using diffuse optical tomography. Reconstructed total hemoglobin (HbT) images were analysed using adaptive voxel-based clustering and region-of-interest (ROI) analysis. We found a distributedhappy > neutral response within the temporo-parietal cortex, peakingin the anterior temporal cortex; a negative HbT response to emotional speech (the average of the emotional speech conditions angry in the anterior superior temporal sulcus (STS), happy > angry in the superior temporal gyrus and posterior superior temporal sulcus, angry </p