Journal of Nanoparticle Research

, 14:1035 | Cite as

Super and hyperhalogen behavior in MgX n and GdX n (X = F, BF4) clusters

Research Paper
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Part of the following topical collections:
  1. Nanomaterials in energy, health and environment

Abstract

New types of magnetic hyperhalogen compounds are theoretically characterized by density functional theory and hybrid functional for exchange-correlation potentials. A systematic study of the structure and geometries of neutral and anionic \(\hbox{MgF}_n, \hbox{Mg}(\hbox{BF}_{4})_{n} ({n=1}\rightarrow 3)\), and \(\hbox{GdF}_n, \hbox{Gd}(\hbox{BF}_{4})_{n} ({n=1}\rightarrow 4)\) clusters, performed at the B3LYP/sdd level for Gd and B3LYP/6-311++G(3df) level for F, B and Mg using the Gaussian-03 suite of programs, show that MgF3 and GdF4 with electron affinities of 6.18 and 6.85 eV, respectively, behave as superhalogens while Mg(BF4)3 and Gd(BF4)4 with electron affinities of 9.24 and 9.70 eV, respectively, behave as hyperhalogens. In addition, the magnetic moment on the Gd atom remains close to its atomic value irrespective of whether it is attached to F or BF4 moieties.

Keywords

DFT Clusters Superhalogens Modeling and simulation 
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Notes

Acknowledgments

This research was supported by grants from the Department of Energy and from the Brazilian Conselho Nacional de Desenvolvimento Cientıifico e Tecnológico (CNPq), and used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.

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Copyright information

© Springer Science+Business Media B.V. 2012

Authors and Affiliations

  1. 1.Departamento de FísicaUFSCFlorianópolisBrazil
  2. 2.Department of PhysicsVirginia Commonwealth UniversityRichmondUSA

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