First-Principles Calculation of Hydrogen Diffusion Barriers on Si(001)-2 × 1 Surface
Barriers for hydrogen diffusion on Si(001)-2 × 1 surface along 12 elemental pathways have been studied by means of first-principles calculations. The calculations were performed based on density functional theory (DFT) with generalized gradient approximation (GGA). The calculated barriers of intra-row and intra-dimer hydrogen diffusion on clean surface are 10% and 11% lower than that experimentally observed, respectively. With the adjusted barrier and a known or reasonable assumed attempt frequency, the average hydrogen hopping time on Si(001)-2 × 1 surface at specific temperature can be estimated.
Keywords: DENSITY FUNCTIONAL CALCULATIONS; DIFFUSION AND MIGRATION; HYDROGEN ATOM; MODELS OF SURFACE CHEMICAL REACTIONS; SILICON
Document Type: Research Article
Publication date: 01 June 2005
- Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
- Editorial Board
- Information for Authors
- Submit a Paper
- Subscribe to this Title
- Terms & Conditions
- Ingenta Connect is not responsible for the content or availability of external websites
- Access Key
- Free content
- Partial Free content
- New content
- Open access content
- Partial Open access content
- Subscribed content
- Partial Subscribed content
- Free trial content