Search

Öz bulunamadı.

The growth of the 3×3 reconstructed silicene on Ag substrate has been frequently observed in experiments while its atomic structure and formation mechanism is poorly understood. Here, by first-principles calculations, we show that 3×3 reconstructed silicene is constituted by dumbbell units of Si atoms arranged in a honeycomb pattern. Our model shows excellent agreement with the experimentally reported lattice constant and STM image. We propose a new mechanism for explaining the spontaneous and consequential formation of 3×3 structures from 3×3 structures on Ag substrate. We show that the 3×3 reconstruction is mainly determined by the interaction between Si atoms and have weak influence from Ag substrate. The proposed mechanism opens the path to understanding of multilayer silicon. © 2014 American Physical Society.

Using first-principles Density Functional Theory calculations, we showed that electronic and magnetic properties of bare and Ti adatom adsorbed single-layer silicene and germanene, which are charged or exerted by a perpendicular electric field are modified to attain new functionalities. In particular, when exerted by a perpendicular electric field, the symmetry between the planes of buckled atoms is broken to open a gap at the Dirac points. The occupation of 3d-orbitals of adsorbed Ti atom changes with charging or applied electric field to induce significant changes of magnetic moment. We predict that neutral silicene uniformly covered by Ti atoms becomes a half-metal at a specific value of coverage and hence allows the transport of electrons in one spin direction, but blocks the opposite direction. These calculated properties, however exhibit a dependence on the size of the vacuum spacing between periodically repeating silicene and germanene layers, if they are treated using plane wave basis set within periodic boundary condition. We clarified the cause of this spurious dependence and show that it can be eliminated by the use of local orbital basis set., Accepted for Journal of Physics: Condensed Matter

bulunamadı.

Using first-principles density functional theory calculations, we showed that electronic and magnetic properties of bare and Ti adatom adsorbed single-layer silicene and germanene, which are charged or subjected to a perpendicular electric field, can be modified to attain new functionalities. In particular, when subjected to a perpendicular electric field, buckled atoms have the symmetry between their planes broken, opening a gap at the Dirac points. The occupation of 3d orbitals of the adsorbed Ti atom changes with charging or applied electric field, inducing significant changes in magnetic moment. We predict neutral silicene uniformly covered by Ti atoms to become a half-metal at a specific value of coverage and hence allow the transport of electrons in one spin direction, but block the opposite direction. These calculated properties, however, exhibit a dependence on the size of the vacuum spacing between periodically repeating silicene and germanene layers, if they are treated using a plane wave basis set within periodic boundary conditions. We clarified the cause of this spurious dependence and show that it can be eliminated by the use of a local orbital basis set.

Titanium atoms are adsorbed to graphene with a significant binding energy and render diverse functionalities to it. Carrying out first-principles calculations, we investigated the effects of charging and static electric field on the physical and chemical properties of graphene covered by Ti adatoms. When uniformly Ti covered graphene is charged positively, its antiferromagnetic ground state changes to ferromagnetic metal and attains a permanent magnetic moment. Static electric field applied perpendicularly causes charge transfer between Ti and graphene, and can induce metal-insulator transition. While each Ti adatom adsorbed to graphene atom can hold four hydrogen molecules with a weak binding, these molecules can be released by charging or applying electric field perpendicularly. Hence, it is demonstrated that charging and applied static electric field induce quasi-continuous and side specific modifications in the charge distribution and potential energy of adatoms absorbed to single-layer nanostructures, resulting in fundamentally crucial effects on their physical and chemical properties.

We present a first-principles study of the effects of charging and perpendicular electric fields on hydroxyl groups, both of which mediate the reduction of graphene oxide through the formation of H2O and H2O2. Starting with an investigation of the interaction between the hydroxyl groups and graphene, we determine the equilibrium binding geometry, binding energy, and the diffusion path with a minimum energy barrier and show that those equilibrium properties are strongly affected by external agents. While co-adsorbed H and O form bound OH, co-adsorbed H and OH in close proximity form H2O with almost no energy barrier. When negatively charged or subjected to a perpendicular electric field, the energy barrier between two OH co-adsorbed in close proximity is weakened or totally suppressed, forming an oxygen atom strongly bound at the bridge site, together with a water molecule. The water molecule by itself is very weakly bound to graphene and is prone to desorb from the surface, leading to the reduction of graphene oxide. It is therefore demonstrated that the reduction of graphene oxide is promoted to a large extent by negative charging or an applied perpendicular electric field, through the formation of weakly bound water molecules from hydroxyl groups.

We predict the stabilities of ��-graphynes and their boron nitride analogues(��-BNyne), which are considered as competitors of graphene and two-dimensional hexagonal BN. Based on first-principles plane wave method, we investigated the stability and structural transformations of these materials at different sizes using phonon dispersion calculations and ab-initio finite temperature, molecular dynamics simulations. Depending on the number of additional atoms in the edges between the corner atoms of the hexagons, n, both ��-graphyne(n) and ��-BNyne(n) are stable for even n, but unstable for odd n. ��-graphyne(3) undergoes a structural transformation, where the symmetry of hexagons is broken. We present the structure optimized cohesive energies, electronic, magnetic and mechanical properties of stable structures. Our calculations reveal the existence of Dirac cones in the electronic structures of ��-graphynes of all sizes, where the Fermi velocities decrease with increasing n. The electronic and magnetic properties of these structures are modified by hydrogenation. A single hydrogen vacancy renders a magnetic moment of one Bohr magneton. We finally present the properties of the bilayer ��-graphyne and ��-BNyne structures. We expect that these layered materials can function as frameworks in various chemical and electronic applications., Published version in The Journal of Physical Chemistry

Recent studies have revealed that single-layer transition-metal oxides and dichalcogenides (MX2) might offer properties superior to those of graphene. So far, only very few MX2 compounds have been synthesized as suspended single layers, and some of them have been exfoliated as thin sheets. Using first-principles structure optimization and phonon calculations based on density functional theory, we predict that, out of 88 different combinations of MX2 compounds, several of them can be stable in free-standing, single-layer honeycomb-like structures. These materials have two-dimensional hexagonal lattices and have top-view appearances as if they consisted of either honeycombs or centered honeycombs. However, their bonding is different from that of graphene; they can be viewed as a positively charged plane of transition-metal atoms sandwiched between two planes of negatively charged oxygen or chalcogen atoms. Electron correlation in transition-metal oxides was treated by including Coulomb repulsion through LDA + U calculations. Our analysis of stability was extended to include in-plane stiffness, as well as ab initio, finite-temperature molecular dynamics calculations. Some of these single-layer structures are direct- or indirect-band-gap semiconductors, only one compound is half-metal, and the rest are either ferromagnetic or nonmagnetic metals. Because of their surface polarity, band gap, high in-plane stiffness, and suitability for functionalization by adatoms or vacancies, these single-layer structures can be utilized in a wide range of technological applications, especially as nanoscale coatings for surfaces contributing crucial functionalities. In particular, the manifold WX2 heralds exceptional properties promising future nanoscale applications.

International audience; The last decade has seen the development of many diverse aspect-oriented modeling (AOM) approaches. This paper presents eight different AOM approaches that produce models at different level of ab- straction. The approaches are different with respect to the phases of the development lifecycle they target, and the support they provide for model composition and verification. The approaches are illustrated by models of the same concern from a case study to enable comparing of their expressive means. Understanding common elements and differences of approaches clarifies the role of aspect-orientation in the software de- velopment process.

This paper presents a comparative study of the lattice dynamics of three-dimensional layered MoS2 and twodimensional single layer MoS2 based on the density functional theory. A comprehensive analysis of energetics and optimized structure parameters is performed using different methods. It is found that the van der Waals attraction between layers of three-dimensional (3D) layered MoS2 is weak but is essential to hold the layers together with the equilibrium interlayer spacing. Cohesive energy, phonon dispersion curves, and corresponding density of states and related properties, such as Born-effective charges, dielectric constants, Raman and infrared active modes are calculated for 3D layered as well as 2D single layer MoS2 using their optimized structures. These calculated values are compared with the experimental data to reveal interesting dimensionality effects. The absence of a weak interlayer interaction in 2D single layer MoS2 results in the softening of some of Raman active modes.

Runtime reconfiguration is a method used for changing the structure and the call pattern such that the software can adapt itself to the client’s computing environment. The current practice of verifying software models with respect to the reconfiguration requirements is rather subjective: based on the stakeholders’ needs, architects define a set of reconfiguration scenarios and manually trace the models. This chapter presents a novel process and a tool for automating the verification of the UML class and sequence diagrams with respect to runtime reconfiguration requirements. In this process, the models are simulated, which generates the execution tree. In the execution tree, each path from root to a leaf node is an execution sequence. The branching in this tree is caused by the reconfiguration of the structure and the call pattern. The runtime reconfiguration requirements are expressed with a visual state-based language which is verified against the execution tree. If the verification fails, feedback about the possible location of the problem is presented to the designers. The process has been tested with case studies and experiments conducted on the UML class and sequence diagrams of a software system from Philips Healthcare MRI

Aspect Oriented Modeling (AOM) techniques facilitate separate modeling of concerns and allow for a more flexible composition of these than traditional modeling techniques. While this improves the understandability of each submodel, in order to reason about the behavior of the composed system and to detect conflicts among submodels, automated tool support is required. Current techniques for con°ict detection among aspects generally have at least one of the following weaknesses. They require to manually model the abstract semantics for each system; or they derive the system semantics from code assuming one specific aspect-oriented language. Defining an extra semantics model for verification bears the risk of inconsistencies between the actual and the verified design; verifying only at implementation level hinders fixing errors in earlier phases. We propose a technique for fully automatic detection of conflicts between aspects at the model level; more specifically, our approach works on UML models with an extension for modeling pointcuts and advice. As back-end we use a graph-based model checker, for which we have defined an operational semantics of UML diagrams, pointcuts and advice. In order to simulate the system, we automatically derive a graph model from the diagrams. The result is another graph, which represents all possible program executions, and which can be verified against a declarative specification of invariants. To demonstrate our approach, we discuss a UML-based AOM model of the "Crisis Management System" and a possible design and evolution scenario. The complexity of the system makes conflicts among composed aspects hard to detect: already in the case of two simulated aspects, the state space contains 623 different states and 9 different execution paths. Nevertheless, in case the right pruning methods are used, the state-space only grows linearly with the number of aspects; therefore, the automatic analysis scales.

In many software design and evaluation techniques, either the software evolution problem is not systematically elaborated, or only the impact of evolution is considered. Thus, most of the time software is changed by editing the components of the software system, i.e. breaking down the software system. The software engineering discipline provides many mechanisms that allow evolution without breaking down the system; however, the contexts where these mechanisms are applicable are not taken into account. Furthermore, the software design and evaluation techniques do not support identifying these contexts. In this paper, we provide a taxonomy of software evolution that can be used to identify the context of the evolution problem.The identified contexts are used to retrieve, from the software engineering discipline, the mechanisms, which can evolve the software software without breaking it down. To build such a taxonomy, we build a model for software evolution and use this model to identify the factors that effect the selection of software evolution mechanisms.