A DENSITY FUNCTIONAL STUDY OF SMALL NIOBIUM CLUSTERS

Pedro G. Alvarado-Leyva () and Elisa M. Sosa-Hernández
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Pedro G. Alvarado-Leyva: Facultad de Ciencias, Universidad Autónoma de San Luis Potosí, Álvaro Obregón 64, CP 78000, San Luis Potosí, México
Elisa M. Sosa-Hernández: Facultad de Contaduría y Administración, Universidad Autónoma de San Luis Potosí, Álvaro Obregón 64, CP 78000, San Luis Potosí, México

Surface Review and Letters (SRL), 2009, vol. 16, issue 06, 815-820

Abstract: Geometrical structures ofNbnclusters up ton = 7are calculated at the B3LYP/LanL2DZ level. The average binding energy, along the local magnetic moments, is calculated, together with the HOMO–LUMO gap and the mean bond length. The ground-state structures of niobium clusters favor higher-dimensional configuration and higher coordination number. The average binding energy increases with the number of atoms and the magnetic order into the clusters depends on the cluster size, all the clusters present a HOMO–LUMO gap larger than 1 eV.

Keywords: Optimized structures; magnetic order; local magnetic moments; PFT calculations; 75.75+a; 75.50.Tt (search for similar items in EconPapers)
Date: 2009
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DOI: 10.1142/S0218625X09013360

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