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Silicon clusters doped with an yttrium metal atom impurity

Chuanyun XiaoThe Computational Center for Molecular Structure and Interactions, Department of Physics, Atmospheric Sciences and General Sciences, Jackson State University, Jackson, MS 39217Jessica BlundellThe Computational Center for Molecular Structure and Interactions, Department of Physics, Atmospheric Sciences and General Sciences, Jackson State University, Jackson, MS 39217Frank HagelbergThe Computational Center for Molecular Structure and Interactions, Department of Physics, Atmospheric Sciences and General Sciences, Jackson State University, Jackson, MS 39217Will LesterKenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California at Berkeley, Berkeley, CA 94720-1460

2003en

ABI

Annotatsiya

Abstract 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

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Identifikatorlar

DOI: 10.1002/qua.10735

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