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The equilibrium geometrical structures of Csn and OCsn clusters have been obtained by a method\udthat, in the framework of density-functional theory, describes the ion-electron interaction by means of a\udpseudopotential that is spherically averaged about the cluster center. In the size range studied (up to\udn =78 and 70, respectively) the clusters present well-separated atomic layers for which the distances to\udthe two closest neighbors of each atom have been analyzed, showing that there is an inhomogeneous\udshrinking of the geometrical structure, in the sense that the distances obtained for atoms in the inner layers\udare lower than those for the outer ones. The analysis of the growing of the clusters suggests that the\udequilibrium geometries are those for which any atom of the aggregate has its closest neighbor at a distance\udlower than the nearest-neighbor distance of the pure bulk metal. For small (n ≤ 20) pure clusters,\udgeometries of high symmetry have been found, which are completely modified by the presence of the oxygen\udimpurity. A regular octahedron is formed around the oxygen atom in most cases

physical review. b, condensed matter

Inhomogeneous contraction of interatomic distances in metallic clusters: Calculations for<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Cs</mml:mi></mml:mrow><mml:mrow><mml:mi mathvariant="italic">n</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">OCs</mml:mi></mml:mrow><…

Inhomogeneous contraction of interatomic distances in metallic clusters: Calculations forCsnandOCs<…