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    DFT-based investigation of different properties for transition metal-doped germanium TMGen (TM = Ru, Rh; n = 1-20) clusters.

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    Type
    Article
    Authors
    Benaida, Meriem cc
    Aiadi, Kamal Eddine
    Mahtout, Sofiane
    Bentouila, Omar
    Djaadi, Soumaia
    Harb, Moussab cc
    KAUST Department
    KAUST Catalysis Center (KCC)
    Physical Science and Engineering (PSE) Division
    Date
    2020-11-17
    Online Publication Date
    2020-11-17
    Print Publication Date
    2020-12
    Embargo End Date
    2021-11-17
    Submitted Date
    2020-07-31
    Permanent link to this record
    http://hdl.handle.net/10754/666029
    
    Metadata
    Show full item record
    Abstract
    The geometries and energetic, electronic, and magnetic features of transition metal-doped germanium (TMGen with TM = Ru, Rh; n = 1-20) clusters are systematically studied by means of first principle computations on the basis of the density functional theory (DFT) approach. The doping TM atom largely participates to strengthen the Gen cluster stability by increasing the binding energies. A good stability is obtained for RuGe12, RhGe12, and RhGe14 clusters. The various explored isomers of TMGen clusters possess a total spin magnetic moment going from 0 to 2μB, except for RhGe2 with 3μB. These results open nice perspectives of these good candidate clusters for applications in nanoelectronics and nanotechnologies.
    Citation
    Benaida, M., Aiadi, K. E., Mahtout, S., Bentouila, O., Djaadi, S., & Harb, M. (2020). DFT-based investigation of different properties for transition metal-doped germanium TMGen (TM = Ru, Rh; n = 1–20) clusters. Journal of Molecular Modeling, 26(12). doi:10.1007/s00894-020-04598-9
    Sponsors
    The authors acknowledge Professor Ari Paavo Seitsonen (Ecole Normale Supérieure, ENS, Department of Chemistry, Paris, France) for regular discussions.
    Publisher
    Springer Nature
    Journal
    Journal of molecular modeling
    DOI
    10.1007/s00894-020-04598-9
    PubMed ID
    33201397
    Additional Links
    http://link.springer.com/10.1007/s00894-020-04598-9
    ae974a485f413a2113503eed53cd6c53
    10.1007/s00894-020-04598-9
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; KAUST Catalysis Center (KCC)

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