Charge-Transfer in Silicon Governs the Pattern of Dissociative Attachment of Hydrogen Halides: HCl, HBr, and HI
| Autor: | Si Yue Guo, John C. Polanyi, Iain R. McNab, Maryam Ebrahimi |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Hydrogen
Silicon chemistry.chemical_element Halide 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Photochemistry 01 natural sciences 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials law.invention Molecular dynamics General Energy chemistry law Atom Halogen Physics::Atomic and Molecular Clusters Density functional theory Physical and Theoretical Chemistry Scanning tunneling microscope 0210 nano-technology |
| Zdroj: | The Journal of Physical Chemistry C. 120:22414-22420 |
| ISSN: | 1932-7455 1932-7447 |
| Popis: | The dissociative attachment of hydrogen halides, HCl, HBr, and HI, on Si(100) was studied by scanning tunneling microscopy, and modeled by molecular dynamics computations based on density functional theory. The relative yields of on-dimer (OD), inter-dimer (ID), and inter-row (IR) products, reported here for the first time, were unaltered by temperature change, indicative of barrier-free reaction. Inter-dimer reaction was found experimentally to be overwhelmingly the favored reaction path at all temperatures, 175–300 K. This is a preference that theory accounts for by a combination of kinematics favoring the initial approach of H, and subsequent charge-displacement directing the halogen atom to an inter-dimer site. Molecular dynamics, with statistical sampling of the initial collision-geometry at the surface, showed that the light H-atom invariably was the first to engage with the surface, forming H–Si. This bond-formation resulted in directional charge-transfer to a neighboring Si dimer-pair of the same ... |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|