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

doi:10.1007/s00894-020-04598-9

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

J Mol Model. 2020 Nov 17;26(12):343. doi: 10.1007/s00894-020-04598-9.

Authors

Meriem Benaida¹, Kamal Eddine Aiadi², Sofiane Mahtout³, Omar Bentouila², Soumaia Djaadi², Moussab Harb⁴

Affiliations

¹ Laboratoire de Développement des Energies Nouvelles et Renouvelables en Zones Aride, Université de Ouargla, 30000, Ouargla, Algeria. meriembenaida@gmail.com.
² Laboratoire de Développement des Energies Nouvelles et Renouvelables en Zones Aride, Université de Ouargla, 30000, Ouargla, Algeria.
³ Laboratoire de Physique Théorique, Faculté des Sciences Exactes, Université de Bejaia, 06000, Bejaia, Algeria.
⁴ KAUST Catalysis Center (KCC), Physical Sciences and Engineering Division (PSE), King Abdullah University of Science and Technology (KAUST), Thuwal, 23955-6900, Saudi Arabia. moussab.harb@kaust.edu.sa.

PMID: 33201397
DOI: 10.1007/s00894-020-04598-9

Abstract

The geometries and energetic, electronic, and magnetic features of transition metal-doped germanium (TMGe_n 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 Ge_n cluster stability by increasing the binding energies. A good stability is obtained for RuGe₁₂, RhGe₁₂, and RhGe₁₄ clusters. The various explored isomers of TMGe_n clusters possess a total spin magnetic moment going from 0 to 2μ_B, except for RhGe₂ with 3μ_B. These results open nice perspectives of these good candidate clusters for applications in nanoelectronics and nanotechnologies.

Keywords: Binding energies; Density functional theory; Germanium clusters; Magnetic properties; Transition metal-doped germanium clusters.