DFT-based investigation of different properties for transition metal-doped germanium TMGen (TM = Ru, Rh; n = 1-20) clusters.
Type
ArticleAuthors
Benaida, Meriem
Aiadi, Kamal Eddine
Mahtout, Sofiane
Bentouila, Omar
Djaadi, Soumaia
Harb, Moussab

Date
2020-11-17Online Publication Date
2020-11-17Print Publication Date
2020-12Embargo End Date
2021-11-17Submitted Date
2020-07-31Permanent link to this record
http://hdl.handle.net/10754/666029
Metadata
Show full item recordAbstract
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/s00894-020-04598-9Sponsors
The authors acknowledge Professor Ari Paavo Seitsonen (Ecole Normale Supérieure, ENS, Department of Chemistry, Paris, France) for regular discussions.Publisher
Springer NatureJournal
Journal of molecular modelingPubMed ID
33201397Additional Links
http://link.springer.com/10.1007/s00894-020-04598-9ae974a485f413a2113503eed53cd6c53
10.1007/s00894-020-04598-9
Scopus Count
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