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The authors use a newly fitted gold embedded atom method potential to simulate the initial nucleation, coalescence, and kinetic growth process of vapor synthesized gold nanoparticles. Overall the population statistics obtained in this work seemed to mirror closely recent experimental HREM observations by Koga and Sugawara [Surf. Sci. 529, 23 (2003)] of inert gas synthesized nanoparticles, in the types of nanoparticles produced and qualitatively in their observance ratio. Our results strongly indicated that early stage coalescence (sintering) events and lower temperatures are the mainly responsible for the occurrence of the Dh and fcc based morphologies, while “ideal” atom by atom growth conditions produced the Ih morphology almost exclusively. These results provide a possible explanation as to why the Dh to Ih occurrence ratio increases as a function of nanoparticle size as observed by Koga and Sugawara. [ABSTRACT FROM AUTHOR]

In this study we use a new topological structure measure to analyze the local environment of 923 atom gold clusters quenched from the melt, at various quench rates, by molecular dynamics. The crystallization and geometrical rearrangements of the core atoms upon freezing can be clearly observed using our structure measure which is based on planar graphs. Our results support the hypothesis that crystallization is initiated from the surface and proceeds into the cluster core. [ABSTRACT FROM AUTHOR]

We fit a new gold embedded atom method (EAM) potential using an improved force matching methodology which included fitting to high-temperature solid lattice constants and liquid densities. The new potential shows a good overall improvement in agreement to the experimental lattice constants, elastic constants, stacking fault energy, radial distribution function, and fcc/hcp/bcc lattice energy differences over previous potentials by Foiles, Baskes, and Daw (FBD) [Phys. Rev. B 33, 7983 (1986)] Johnson [Phys. Rev. B 37, 3924 (1988)], and the glue model potential by Ercolessi et al. [Philos. Mag. A 50, 213 (1988)]. Surface energy was improved slightly as compared to potentials by FBD and Johnson but as a result vacancy formation energy is slightly inferior as compared to the same potentials. The results obtained here for gold suggest for other metal species that further overall improvements in potentials may still be possible within the EAM framework with an improved fitting methodology. On the other hand, we also explore the limitations of the EAM framework by attempting a brute force fit to all properties exactly which was found to be unsuccessful. The main conflict in such a brute force fit was between the surface energy and the liquid lattice constant where both could not be fitted identically. By intentionally using a very large number of spline sections for the pair potential, electron-density function, and embedding energy function, we eliminated a lack of functional freedom as a possible cause of this conflict and hence can conclude that it must result from a fundamental limitation in the EAM framework. [ABSTRACT FROM AUTHOR]

Previously we developed a general method for calculating the free energy of any surface constrained to a distinct surface excess number/density. In this paper we show how to combine a range of such surfaces, whose free energies have been calculated, to produce an ad hoc semigrand canonical ensemble of surfaces from which ensemble surface properties can be calculated, including the ensemble surface free energy. We construct such an ensemble for the disordered Au(100) semihexagonal reconstructed surface using a Glue model potential at 1000 K and calculate the ensemble surface free energy to be 0.088 18 eV/Å2. The ensemble average surface lateral density was found to be 1.375 (with respect to the bulk), which is in agreement with previous grand canonical Monte Carlo studies. [ABSTRACT FROM AUTHOR]

Recently a method termed constrained fluid λ-integration was proposed for calculating the free energy difference between bulk solid and liquid reference states via the construction of a reversible thermodynamic integration path; coupling the two states in question. The present work shows how the application of the constrained fluid λ-integration concept to solid/liquid slab simulation cells makes possible a generally applicable computer simulation methodology for calculating the free energy of any surface and/or surface defect structure, including surfaces requiring variations in surface atom or density number, such as the (1×5) Au(100) or (1×2) missing row Au(110) reconstructed surfaces or excess adatom/vacancy/step populated surfaces. We evaluate the methodology by calculating the free energy of various disordered high temperature Au(110) embedded atom method surfaces constrained to differing excess surface atom numbers [including those corresponding to the (1×2) missing row reconstructed surface] and obtained the interesting result that at 1000 K (as distinct from lower temperatures) the free energy difference between these surfaces is reduced to zero; a result which is consistent with an expected order-disorder phase transition for the Au(110) surface at such high temperatures. [ABSTRACT FROM AUTHOR]

The cell parameters, bulk moduli and electronic densities-of-states (DOS) of pure and vacancy defect AlN were computed using generalized-gradient approximation (GGA) and hybrid functional (B3LYP) computational methods within both plane wave-pseudopotential and localized Gaussian basis set approaches. All of the methods studied yielded cell parameters and bulk moduli in reasonable agreement with experiment. The B3LYP functional was also found to predict an optical band gap in excellent agreement with experiment. These methods were subsequently applied to the calculation of the geometry, defect state positions and formation energies of the cation (V[sub Al]) and anion (V[sub N]) single vacancy defects. For the V[sub Al] defect, the plane wave-pseudopotential predicted a significant retraction of the neighboring N away from the vacancy, while for the V[sub N] defect, only slight relaxations of the surrounding Al atoms towards the vacancy were predicted. For the computed DOS of both vacancy defects, the GGA methods yielded similar features and defect level positions relative to the valence band maximum, while the B3LYP method predicted higher separations between the defect levels and the valence and conduction bands, leading to higher energy occupied defect levels. © 2004 American Institute of Physics. [ABSTRACT FROM AUTHOR]

Previously a new universal λ-integration path and associated methodology was developed for the calculation of “exact” surface and interfacial free energies of solids. Such a method is in principle applicable to any intermolecular potential function, including those based on ab initio methods, but in previous work the method was only tested using a relatively simple embedded atom method iron potential. In this present work we apply the new methodology to the more sophisticated and more accurate modified embedded atom method (MEAM) iron potential, where application of other free- energy methods would be extremely difficult due to the complex many-body nature of the potential. We demonstrate that the new technique simplifies the process of obtaining “exact” surface free energies by calculating the complete set of these properties for the low index surface faces of bcc and fcc solid iron structures. By combining these data with further calculations of liquid surface tensions we obtain the first complete set of exact surface free energies for the solid and liquid phases of a realistic MEAM model system. We compare these predictions to various experimental and theoretical results. © 2004 American Institute of Physics. [ABSTRACT FROM AUTHOR]

We have used the density functional theory (DFT) method with a plane wave-pseudopotential basis to compute the structure and properties of a model xanthate molecule (HOCS[sup -, sub 2]) and its adsorption characteristics on the pyrite FeS[sub 2](110) and (111) surfaces. Molecular calculations revealed that HOCS[sup -, sub 2] and CH[sub 3]CH[sub 2]OCS[sup -, sub 2] have similar head group electronic structure and, therefore, the use of the model xanthate is a justifiable approximation in simulations of xanthate head group attachment to FeS[sub 2] surfaces. Results from DFT calculations suggest that HOCS[sup -, sub 2] readily undergoes dissociation at the fourfold coordinated surface Fe on the (110) surface, and the bridging S of the (111) surface. These results suggest that xanthate may undergo chemisorption at defect sites on real FeS[sub 2] surfaces, which contain low-coordinate Fe sites and sites in proximity to cleaved S-S bonds. [ABSTRACT FROM AUTHOR]

Previously we studied a range of λ-integration paths, specifically designed for calculating surface and interfacial free energies of solids with disordered surfaces or interfaces, using molecular dynamics or Monte Carlo simulation methods. Some of these were successfully applied to the stable low index (100) and (110) Fe bcc surfaces, up to temperatures high enough (1200 K) to induce the onset of surface disorder via the formation of adatoms. Here we apply these same methods to the high energy (111) bcc Fe face, where the "ideal" surface structure was found to be metastable at low temperatures. The results showed that application of paths used in our previous study lead to irreversibility. Hence we further refine the paths with the development of a much more powerful and general path, which we termed the "blanket lambda" path. We show the newest path to be reversible and to provide "exact" surface free energy reference points for the stable and metastable surface structures of the (111) bcc Fe face. We also show this general path to be applicable to the low index (100) and (110) faces. [ABSTRACT FROM AUTHOR]

Previously we studied λ-integration paths for the calculation of "exact" surface and interfacial free energies that were limited to simulation methods where atomic interactions can be scaled using a multiplicative parameter λ, as is the case for analytical empirical potentials. Here we develop new reversible paths and associated λ-integration methodology to find exact surface and interfacial free energies of solids, that could potentially be used in conjunction with any intermolecular potential function and/or methods such as ab initio simulations, where one cannot trivially scale and sum the slab interactions as is done with "simple" classical intermolecular potentials. As a first step we test our paths and methodology on the (100), (110), and (111) faces of a-iron using embedded atom method interactions. We find accurate agreement with our previous surface free energy calculations for all faces, including the highly disordered (111) face. [ABSTRACT FROM AUTHOR]

We study λ-integration paths, specifically designed for calculating "exact" surface and interfacial free energies of solids at elevated temperatures using molecular dynamics or Monte Carlo simulation methods. We compare various paths with the standard technique of thermodynamic integration by application to the surface free energy for the (100) and (110) faces of alpha iron using embedded atom method (EAM) potentials. We demonstrate which paths are completely reversible at high temperatures and show consistency of results for these paths. The λ-integration paths can be applied with confidence to find equilibrium surface free energies, within the limits of the surface area, intermolecular potentials and other approximations implicit to the simulation methods used. [ABSTRACT FROM AUTHOR]

In this report, we have achieved a significant increase in the electrically active dopant fraction in Indium (In)-implanted Si0.35Ge0.65, by co-doping with the isovalent element Carbon (C). Electrical measurements have been correlated with X-ray absorption spectroscopy to determine the electrical properties and the In atom lattice location. With C + In co-doping, the solid solubility of In in Si0.35Ge0.65was at least tripled from between 0.02 and 0.06 at% to between 0.2 and 0.6 at% as a result of C–In pair formation, which suppressed In metal precipitation. A dramatic improvement of electrical properties was thus attained in the co-doped samples. IMPACT STATEMENT This work is the first to demonstrate that co-doping Carbon (C) with Indium (In) in SiGe is an effective strategy for obtaining high electrically active dopant fractions, which benefits advanced complementary metal-oxide semiconductor (CMOS) devices performance. [ABSTRACT FROM AUTHOR]

In article 2200413, Klymenko and coworkers analyse the interface, revealing the changes in the charge density and electrostatic potential caused by the contact of two slabs. A Many-Body Perturbation Theory Approach to Energy Band Alignment at the Crystalline Tetracene-Silicon Interface (Adv. B A Many-Body Perturbation Theory Approach to Energy Band Alignment at the Crystalline Tetracene-Silicon Interface b The interactions between electrons at the interface between crystalline silicon and tetracene can be described using the many-body perturbation theory that extensively uses the language of Feynman diagrams. [Extracted from the article]

In this paper, we use the newly developed shear-induced reconstruction computer simulation method to explore various phase separated reconstruction patterns on strained Au(111), Pt(111), Ni(111) and alloy Ag/Pt(111) systems via molecular dynamic computer simulations. We find that specific surface reconstruction patterns are not confined to specific metallic systems; instead the results show that almostanyreconstruction pattern could arise in almostanyof the model systems dependent on thesubstrate to reconstruction layer lattice constant mismatch, and thesubstrate to reconstruction layer interaction strength. [ABSTRACT FROM AUTHOR]