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Metal on semiconductor surfaces has been the topic of intense studies due to its technological applications. As nano-devices shrink in size, the conventional understanding of electronic devices are no longer applicable as quantum effects start to play an important role in the behavior of the devices. At the same time, when structures are approaching atomic scale, the precise fabrication by lithographic techniques, for example, are not even applicable. Very often, the fabrication of regular structures rely on self-assembly which is susceptible to fluctuations. Therefore, a deeper understanding to exploit the quantum behavior of nano-devices and precise control of building nano-structures are highly desired. Si(100) and Si(111) surfaces are the most studied system because they are the Si surfaces with the lowest surface energy. Pb on Si(100) and Si(111) is often chosen as the prototype system for the study of metal/semiconductor interfaces because Pb is not reactive with Si thus forming a clean well-defined hetero-interface. A prominent problem for studying the physics of metal/semiconductor interfaces is that the interface structures are usually not known. While various experimental techniques can be employed to provide clues to the atomic geometries, definite conclusions usually cannot be drawn due to the intrinsic limitations of the experiments. For example, scanning-tunneling microscopy (STM) only probes the local electronic density of states in which a maximum in intensity does not necessarily correspond to atomic positions. Low-energy electron diffraction (LEED) and X-ray diffraction experiments provide results in the reciprocal space, which may elude a direct interpretation in the real space.

Theoretical studies of Pb on Si(111) and Si(100), global search for H-passivated Si nanowires, and construction of highly localized quasiatomic minimal basis orbitals for Mo