Silicon clusters doped with an yttrium metal atom impurity

The structures, energetics, and bonding properties of small Si n ( n = 1–6) clusters doped with an yttrium atom are studied by means of a hybrid density functional technique (B3LYP). Close similarity is found between YSi n and ScSi n clusters in their geometries, size dependences of binding energies and fragmentation energies, charge transfer, spin distribution, and bonding features. It is found important in density functional calculations as well as in Hartree–Fock calculations to examine several different electronic configurations for a given spin multiplicity to determine the most stable configuration because these systems are characterized by small energy gaps and numerous close‐lying states. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004