Effect of surface reconstruction on stability and reactivity of Si clusters

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Abstract
It is proposed that ‘‘magic number’’ Si clusters of intermediate size correspond to structures in which exactly all surface atoms participate in reconstructions similar to bulk-Si surfaces. Models are given for the experimentally observed stable clusters of 33 and 45 atoms, which display features similar to the 7×7 and 2×1 reconstructions of the Si(111) surface. The nature of bonding in the energy-optimized atomic geometries is revealed, through first-principles electronic structure calculations, to be covalent.