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    Gd doped Au nanoclusters: Molecular magnets with novel properties

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    Type
    Article
    Authors
    Mokkath, Junais Habeeb
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2014-01
    Permanent link to this record
    http://hdl.handle.net/10754/563310
    
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    Abstract
    The structural, magnetic, and optical properties of subnanometer Au N and AuN-1Gd1 gas phase clusters (N = 2 to 8) are systematically investigated in the framework of (time-dependent) density functional theory, using the B3LYP hybrid exchange correlation functional. The size dependent evolution of the gap between the highest occupied and lowest unoccupied molecular orbitals, the magnetism, and the absorption spectra are studied. The simultaneous appearance of large magnetic moments, significant band gaps, and plasmon resonances in the visible spectral region leads to novel multi-functional nanomaterials for applications in drug delivery, magnetic resonance imaging, and photo-responsive agents. © 2013 Elsevier B.V. All rights reserved.
    Citation
    Mokkath, J. H., & Schwingenschlögl, U. (2014). Gd doped Au nanoclusters: Molecular magnets with novel properties. Chemical Physics Letters, 592, 217–221. doi:10.1016/j.cplett.2013.12.045
    Publisher
    Elsevier BV
    Journal
    Chemical Physics Letters
    DOI
    10.1016/j.cplett.2013.12.045
    ae974a485f413a2113503eed53cd6c53
    10.1016/j.cplett.2013.12.045
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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