Silicon Clusters Doped with an Yttrium metal Atom Impurity

摘要

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 techique (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 featurs.It is foudn important in density functional calculations as well as in Hartree-Fock calculations to examine several differnet electronic configurations for a given spin multiplicity to determine te most stable configuration because these systems are characterized by small energy gaps and numerous close-lying states.