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

Meriem Benaida, Kamal Eddine Aiadi, Sofiane Mahtout, Omar Bentouila, Soumaia Djaadi, Moussab Harb

Research output: Contribution to journalArticlepeer-review

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.
Original languageEnglish (US)
JournalJournal of Molecular Modeling
Volume26
Issue number12
DOIs
StatePublished - Nov 17 2020

Bibliographical note

KAUST Repository Item: Exported on 2020-11-20
Acknowledgements: The authors acknowledge Professor Ari Paavo Seitsonen (Ecole Normale Supérieure, ENS, Department of Chemistry, Paris, France) for regular discussions.

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