Si(111) strained layers on Ge(111): evidence for c(2x4) domains

The tensile strained Si(111) layers grown on top of Ge(111) substrates are studied by combining scanning tunneling microscopy, low energy electron diffraction and first-principles calculations. It is shown that the layers exhibit c(2x4) domains, which are separated by domain walls along directions. A model structure for the c(2x4) domains is proposed, which shows low formation energy and good agreement with the experimental data. The results of our calculations suggest that Ge atoms are likely to replace Si atoms with dangling bonds on the surface (rest-atoms and adatoms), thus significantly lowering the surface energy and inducing the formation of domain walls. The experiments and calculations demonstrate that when surface strain changes from compressive to tensile, the (111) reconstruction converts from dimer-adatom-stacking fault-based to adatom-based structures

Structure of steps on As-passivated Si(111): Ab initio calculations and scanning tunneling microscopy

The structures of terrace steps on As-covered Si(111) are examined using ab initio calculations. In scanning tunneling microscope (STM) images, two orientations of steps are found to terminate As-covered Si islands after annealing: [11 (2) over bar] and [(11) over bar2]. Total energy calculations and simulations of STM images yield detailed information on the atomic structures of the steps: In the lowest-energy configuration for both orientations, surplus As atoms replace any exposed Si atoms at the steps. The As atoms rearrange to establish a threefold coordination. For [11 (2) over bar] steps the atom positions of the relaxed configuration are very close to the ideal bulk positions, but for [(11) over bar2] steps the terminating As atoms form dimers in front of the steps. The different atomic structures of the two step orientations clearly show up in the simulated STM images for negative bias (occupied states imaged), the STM images for positive bias (unoccupied states) are much less distinctive. All features of existing experimental positive-bias STM images can be explained by an analysis of the electronic local density of states. With the calculated step energies we construct a phase diagram for the equilibrium shape of As-covered islands. In the accessible range of As chemical potentials between As bulk and As-4 molecules, we expect either triangular islands terminated by [11 (2) over bar] steps or hexagons with long edges of [11 (2) over bar] orientation and short ones with [(11) over bar2] orientation

Constructing applicative functors

Applicative functors define an interface to computation that is more general, and correspondingly weaker, than that of monads. First used in parser libraries, they are now seeing a wide range of applications. This paper sets out to explore the space of non-monadic applicative functors useful in programming. We work with a generalization, lax monoidal functors, and consider several methods of constructing useful functors of this type, just as transformers are used to construct computational monads. For example, coends, familiar to functional programmers as existential types, yield a range of useful applicative functors, including left Kan extensions. Other constructions are final fixed points, a limited sum construction, and a generalization of the semi-direct product of monoids. Implementations in Haskell are included where possible

Heterogeneous ice nucleation: exploring the transition from stochastic to singular freezing behavior

Heterogeneous ice nucleation, a primary pathway for ice formation in the atmosphere, has been described alternately as being stochastic, in direct analogy with homogeneous nucleation, or singular, with ice nuclei initiating freezing at deterministic temperatures. We present an idealized, conceptual model to explore the transition between stochastic and singular ice nucleation. This "soccer ball" model treats particles as being covered with surface sites (patches of finite area) characterized by different nucleation barriers, but with each surface site following the stochastic nature of ice embryo formation. The model provides a phenomenological explanation for seemingly contradictory experimental results obtained in our research groups. Even with ice nucleation treated fundamentally as a stochastic process this process can be masked by the heterogeneity of surface properties, as might be typical for realistic atmospheric particle populations. Full evaluation of the model findings will require experiments with well characterized ice nucleating particles and the ability to vary both temperature and waiting time for freezing

Homogeneous and heterogeneous ice nucleation at LACIS: Operating principle and theoretical studies

At the Leipzig Aerosol Cloud Interaction Simulator (LACIS) experiments investigating homogeneous and heterogeneous nucleation of ice (particularly immersion freezing in the latter case) have been carried out. Here both the physical LACIS setup and the numerical model developed to design experiments at LACIS and interpret their results are presented in detail. \u3c br\u3e \u3c br\u3e Combining results from the numerical model with experimental data, it was found that for the experimental parameter space considered, classical homogeneous ice nucleation theory is able to predict the freezing behavior of highly diluted ammonium sulfate solution droplets, while classical heterogeneous ice nucleation theory, together with the assumption of a constant contact angle, fails to predict the immersion freezing behavior of surrogate mineral dust particles (Arizona Test Dust, ATD). The main reason for this failure is the compared to experimental data apparently overly strong temperature dependence of the nucleation rate coefficient. \u3c br\u3e \u3c br\u3e Assuming, in the numerical model, Classical Nucleation Theory (CNT) for homogeneous ice nucleation and a CNT-based parameterization for the nucleation rate coefficient in the immersion freezing mode, recently published by our group, it was found that even for a relatively effective ice nucleating agent such as pure ATD, there is a temperature range where homogeneous ice nucleation is dominant. The main explanation is the apparently different temperature dependencies of the two freezing mechanisms. Finally, reviewing the assumptions made during the derivation of the CNT-based parameterization for immersion freezing, it was found that the assumption of constant temperature during ice nucleation and the chosen ice nucleation time were justified, underlining the applicability of the method to determine the fitting coefficients in the parameterization equation

Watch out for that tree! A tutorial on shortcut deforestation

Functional programmers are strong enthusiasts of modular solutions to programming problems. Since software characteristics such as readability or maintainability are often directly proportional to modularity, this programming style naturally contributes to the beauty of functional programs. Unfortunately, in return of this beauty we often sacrifice efficiency: modular programs rely, at runtime, on the creation, use and elimination of intermediate data structures to connect its components. In this tutorial paper, we study an advanced technique that attempts to retain the best of this two worlds: (i) it allows programmers to implement beautiful, modular programs (ii) it shows how to transform such programs, in a way that can be incorporated in a compiler, into programs that do not construct any intermediate structure.- (undefined

Theoretical Insights into Vinyl Derivatives Adsorption on a Cu(100) Surface

This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b06142Here, we present a thorough theoretical study of the adsorption of acrolein (ACO), acrylonitrile (ACN), and acrylamide (ACA) on Cu(100) surface. For this purpose, we have used the density functional theory, imposing periodic boundary conditions to have a correct description of the electronic band structure of the metal and including dispersion forces through two different schemes: the D2 method of Grimme and the vdW-DF. We have found several adsorption geometries. In all of them, the vinyl group together with the amide (in ACA), ciano (in ACN), and carbonyl (in ACO) groups, is highly involved. The highest adsorption energy is found for acrylamide, followed by acrolein and the lowest for acrylonitrile (depending on the level of theory employed ∼1.2, 1.0, and 0.9 eV, respectively). We show that a strong coupling between the π electronic system (both occupied and virtual orbitals) and the electronic levels of the metal is mainly responsible of the chemisorption. As a consequence, electronic density is transferred from the surface to the molecule, whose carbon atoms acquire a partial sp3 hybridization. Lone-pair orbitals of the cyano, amide, and carbonyl groups also play a role in the interaction. The simulations and following analysis allow to disentangle the nature of the interaction, which can be explained on the basis of a simple chemical picture: donation from the occupied lone pair and π orbitals of the molecule to the surface and backdonation from the surface to the π∗ orbital of the molecule (π-backbonding)This work was partially supported by the project CTQ2016-76061-P of the Spanish Ministerio de Economı́a y Competitividad (MINECO). F.A.G. acknowledges the FPI grant associated with the project CTQ2013-43698-P (MINECO). Financial support from the MINECO through the “Marı́a de Maeztu” Program for Units of Excellence in R&D (MDM-2014-0377) is also acknowledge

Impurity-induced diffusion bias in epitaxial growth

We introduce two models for the action of impurities in epitaxial growth. In the first, the interaction between the diffusing adatoms and the impurities is ``barrier''-like and, in the second, it is ``trap''-like. For the barrier model, we find a symmetry breaking effect that leads to an overall down-hill current. As expected, such a current produces Edwards-Wilkinson scaling. For the trap model, no symmetry breaking occurs and the scaling behavior appears to be of the conserved-KPZ type.Comment: 5 pages(with the 5 figures), latex, revtex3.0, epsf, rotate, multico