Abstract
It is of great importance to elucidate atomic structure and bonding system at a contact of different materials in terms of understanding various characteristic properties emerged by the contact. In this study, ab initio molecular dynamics simulation on precipitation of Al atoms onto Si surface is conducted to investigate the atomic and electronic structure of the contact of Si/Ai. At first, Al atoms are settled above a ditch between dimer rows of the Si surface and are arranged in a line. After the ditch is filled with the Al atoms, Al atoms are adhered near the line and they construct bonds with each other and with Si atoms in the dimers as well. Consequently, a dense Al layer is formed on the Si surface.
