Abdelkader Kara

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In this paper we report on several structures of silicene, the analog of graphene for silicon, on the silver surfaces Ag(100), Ag(110) and Ag(111). Deposition of Si produces honeycomb structures on these surfaces. In particular, we present an extensive theoretical study of silicene on Ag(111) for which several recent experimental studies have been(More)
We present a method of performing kinetic Monte Carlo simulations that does not require an a priori list of diffusion processes and their associated energetics and reaction rates. Rather, at any time during the simulation, energetics for all possible ͑single-or multiatom͒ processes, within a specific interaction range, are either computed accurately using a(More)
We report developments of the kinetic Monte Carlo (KMC) method with improved accuracy and increased versatility for the description of atomic diffusivity on metal surfaces. The on-lattice constraint built into our recently proposed self-learning KMC (SLKMC) (Trushin et al 2005 Phys. Rev. B 72 115401) is released, leaving atoms free to occupy 'off-lattice'(More)
We report the development of a pattern recognition scheme that takes into account both fcc and hcp adsorption sites in performing self-learning kinetic Monte Carlo (SLKMC-II) simulations on the fcc(111) surface. In this scheme, the local environment of every under-coordinated atom in an island is uniquely identified by grouping fcc sites, hcp sites and(More)
We report the development of a pattern-recognition scheme for the off-lattice self-learning kinetic Monte Carlo (KMC) method, one that is simple and flexible enough that it can be applied to all types of surfaces. In this scheme, to uniquely identify the local environment and associated processes involving three-dimensional (3D) motion of an atom or atoms,(More)
The results of parallel kinetic Monte Carlo (KMC) simulations of the room-temperature coarsening of Ag(111) islands carried out using a very large database obtained via self-learning KMC simulations are presented. Our results indicate that, while cluster diffusion and coalescence play an important role for small clusters and at very early times, at late(More)
The diffusion of two-dimensional adatom-islands (up to 100 atoms) on Cu(111) has been studied, using the self-learning kinetic Monte Carlo method (Trushin et al 2005 Phys. Rev. B 72 115401). A variety of multiple- and single-atom processes are revealed in the simulations, and the size dependences of the diffusion coefficients and effective diffusion(More)
In this paper, we present the first non-contact atomic force microscopy (nc-AFM) of a silicene on a silver (Ag) surface, obtained by combining non-contact atomic force microscopy and scanning tunneling microscopy (STM). STM images over large areas of silicene grown on the Ag(111) surface show both (√13 × √13)R13.9° and (4 × 4) superstructures. For the(More)
The physisorption of the nucleobases adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U) on graphene is studied using several variants of the density functional theory (DFT): the generalized gradient approximation with the inclusion of van der Waals interaction (vdW) based on the TS approach (Tkatchenko and Scheffer 2009 Phys. Rev. Lett. 102(More)