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Register a new userIsland Shape Controls Magic-Size Effect for Heteroepitaxial Diffusion
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Lattice mismatch of Cu on Ag(111) produces fast diffusion for special magic sizes of islands. A size- and shape-dependent reptation mechanism is responsible for low diffusion barriers. Initiating the reptation mechanism requires a suitable island shape, a property not considered in previous studies of 1D island chains and 2D closed-shell islands. Shape determines the dominant diffusion mechanism and leads to multiple clearly identifiable magic-size trends for diffusion depending on the number of atoms whose bonds are shortened during diffusion.
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Scanning tunneling microscopy combined with molecular dynamics simulations reveal a dislocation-mediated island diffusion mechanism for Cu on Ag(111), a highly mismatched system. Cluster motion is tracked with atomic precision at multiple temperatures and diffusion barriers and prefactors are determined from direct measurements of hop rates. The non-monotonic size dependence of the diffusion barrier is in good agreement with simulations and can lead to enhanced mass transport upon coarsening, in surprising contrast to the traditional island diffusion models where diffusivity reduces with cluster size.
We present Monte Carlo simulations for the size and temperature dependence of the diffusion coefficient of adatom islands on the Cu(100) surface. We show that the scaling exponent for the size dependence is not a constant but a decreasing function of the island size and approaches unity for very large islands. This is due to a crossover from periphery dominated mass transport to a regime where vacancies diffuse inside the island. The effective scaling exponents are in good agreement with theory and experiments.
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Henry H. Wu
, Dallas R. Trinkle (Department of Materials Science andn Engineering
, University of Illinois
2009
A binary embedded-atom method (EAM) potential is optimized for Cu on Ag(111) by fitting to ab initio data. The fitting database consists of DFT calculations of Cu monomers and dimers on Ag(111), specifically their relative energies, adatom heights, and dimer separations. We start from the Mishin Cu-Ag EAM potential and first modify the Cu-Ag pair potential to match the FCC/HCP site energy difference then include Cu-Cu pair potential optimization for the entire database. The optimized EAM potential reproduce DFT monomer and dimer relative energies and geometries correctly. In trimer calculations, the potential produces the DFT relative energy between FCC and HCP trimers, though a different ground state is predicted. We use the optimized potential to calculate diffusion barriers for Cu monomers, dimers, and trimers. The predicted monomer barrier is the same as DFT, while experimental barriers for monomers and dimers are both lower than predicted here. We attribute the difference with experiment to the overestimation of surface adsorption energies by DFT and a simple correction is presented. Our results show that the optimized Cu-Ag EAM can be applied in the study of larger Cu islands on Ag(111).
In the Ge on Si model heteroepitaxial system, metal patterns on the silicon surface provide unprecedented control over the morphology of highly ordered Ge islands. Island shape including nanorods and truncated pyramids is set by the metal species and substrate orientation. Analysis of island faceting elucidates the prominent role of the metal in promoting growth of preferred facet orientations while investigations of island composition and structure reveal the importance of Si-Ge intermixing in island evolution. These effects reflect a remarkable combination of metal-mediated growth phenomena that may be exploited to tailor the functionality of island arrays in heteroepitaxial systems.
Pentacenequinone (PnQ) impurities have been introduced into a pentacene source material in a controlled manner to quantify the relative effects of the impurity content on grain boundary structure and thin film nucleation. Atomic force microscopy (AFM) has been employed to directly characterize films grown using 0.0-7.5% PnQ by weight in the source material. Analysis of the distribution of capture zones areas of submonolayer islands as a function of impurity content shows that for large PnQ content the critical nucleus size for forming a Pn island is smaller than for low PnQ content. This result indicates a favorable energy for formation of Pn-PnQ complexes, which in turn suggests that the primary effect of PnQ on Pn mobility may arise from homogeneous distribution of PnQ defects.
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