Abstract
The structural stability and energetics of carbon, silicon, and germanium microclusters containing 3−7 atoms have been investigated by using a recently developed empirical many-body potential energy function (PEF), which comprises two- and three-body atomic interactions. The PEF satisfies both bulk cohesive energy per atom and bulk stability exactly. It has been found that the most stable C3−4 microclusters are linear withD ∞h symmetry but C5−7 microclusters are planar withD nh symmetry. Silicon and germanium microclusters show similar structural stability. TheX n (X=Si, Ge;n=3−7) microclusters are found to be most stable in the following forms:X 3 is triangular withD 3h symmetry,X 4 is tetragonal withT d symmetry,X 5 is square pyramidal withD 4h symmetry,X 6 is bipyramidal square withO h symmetry, and finallyX 7 is square pyramidal having two atoms underneath withD 2h symmetry.
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