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    Photoabsorption spectra of (Mo/W)@Au12Si60 clusters from time-dependent DFT calculations

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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
    2013-10-30
    Online Publication Date
    2013-10-30
    Print Publication Date
    2013-11-14
    Permanent link to this record
    http://hdl.handle.net/10754/563085
    
    Metadata
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    Abstract
    The electronic structure and photoabsorption spectrum of encapsulated (Mo/W)@Au12Si60 clusters are theoretically investigated via static and time-dependent density functional theory. The photoabsorption spectrum is calculated both at the scalar relativistic and spin-orbit coupling levels. The encapsulated (Mo/W)@Au12 clusters interact with the Si and thus stabilize the Si60 cage. The spin-orbit coupling strongly affects the optical properties of (Mo/W)@Au12 clusters as it leads to a splitting of spectral lines together with an intensity redistribution, whereas the spectra of (Mo/W)@Au12Si60 clusters show hardly any difference. The nanoscale properties thus can be tuned by choosing the endohedral metal atom, while keeping the optical properties unaffected. © 2013 American Chemical Society.
    Citation
    Mokkath, J. H., & Schwingenschlögl, U. (2013). Photoabsorption Spectra of (Mo/W)@Au12Si60 Clusters from Time-Dependent DFT Calculations. The Journal of Physical Chemistry C, 117(45), 23938–23941. doi:10.1021/jp4072058
    Publisher
    American Chemical Society (ACS)
    Journal
    The Journal of Physical Chemistry C
    DOI
    10.1021/jp4072058
    ae974a485f413a2113503eed53cd6c53
    10.1021/jp4072058
    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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