14 research outputs found
Simulations of denuded-zone formation during growth on surfaces with anisotropic diffusion
We have investigated the formation of denuded zones during epitaxial growth on surfaces exhibiting anisotropic diffusion of adparticles, such as Si(001)-2x1, using Monte Carlo simulations and a continuum model. In both the simulations, which were mainly for low-temperature cases (small critical clusters), and the continuum model, appropriate for high-temperature cases (large critical clusters), it was found that the ratio of denuded-zone widths Wf and Ws in the fast- and slow-diffusion directions scales with the ratio Df/Ds of the diffusion constants in the two directions with a power of 1/2, i.e., Wf/Ws ≈ (Df/Ds)1/2, independent of various conditions including the degree of diffusion anisotropy. This supplies the foundation of a method for extracting the diffusion anisotropy from the denuded zone anisotropy which is experimentally measurable. Further, we find that unequal probabilities of a diffusing particle sticking to different types of step edges [e.g., S A and SB steps on Si(001)] does not affect the relation Wf/Ws ≈ (Df/Ds)1/2 seriously unless the smaller of the two sticking probabilities is less than about 0.1. Finally, we examined the relation between the number of steps and the number of sites visited in anisotropic random walks, finding it is better described by a crossover from one-dimensional to two-dimensional behavior than by scaling behavior with a single exponent. This result has bearing on scaling arguments relating denuded-zone widths to diffusion constants for anisotropic diffusion.open7
Density-functional study of hydrogen chemisorption on vicinal Si(001) surfaces
Relaxed atomic geometries and chemisorption energies have been calculated for
the dissociative adsorption of molecular hydrogen on vicinal Si(001) surfaces.
We employ density-functional theory, together with a pseudopotential for Si,
and apply the generalized gradient approximation by Perdew and Wang to the
exchange-correlation functional. We find the double-atomic-height rebonded D_B
step, which is known to be stable on the clean surface, to remain stable on
partially hydrogen-covered surfaces. The H atoms preferentially bind to the Si
atoms at the rebonded step edge, with a chemisorption energy difference with
respect to the terrace sites of >sim 0.1 eV. A surface with rebonded single
atomic height S_A and S_B steps gives very similar results. The interaction
between H-Si-Si-H mono-hydride units is shown to be unimportant for the
calculation of the step-edge hydrogen-occupation. Our results confirm the
interpretation and results of the recent H_2 adsorption experiments on vicinal
Si surfaces by Raschke and Hoefer described in the preceding paper.Comment: 13 pages, 8 figures, submitted to Phys. Rev. B. Other related
publications can be found at http://www.rz-berlin.mpg.de/th/paper.htm