2006/12/05 by Gefei Qian, Qian, Gefei, Xuan Luo +10
Earth and Planetary Sciences · Engineering · Physics and Astronomy · #Advanced Materials Characterization Techniques #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Surface and Thin Film Phenomena #nanoparticles nucleation surface interactions #physics.comp-ph
paper · pdf · doi:10.48550/arxiv.physics/0612047
4 pages 4 figures
arxiv created 2006/12/05 · openalex publication_date 2006/12/05 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
First-principles total-energy calculations of the H/Si(001)-2x1 surfaces reveals a dual diffusion process for the Si adatoms: single along the dimer row while pairing up across the row. The calculated diffusion barrier along the dimer row is 1.1 eV, which is, however, too small to account for the hydrogen-induced growth disruption seen by experiments. Instead, we find that the adatom diffusion, in the presence of H, leads to the formation of immobile fourfold-ring Si tetramers which are difficult to break. This could explain the adverse effects of H on Si homoepitaxy.