期刊
JOURNAL OF MOLECULAR MODELING
卷 26, 期 12, 页码 -出版社
SPRINGER
DOI: 10.1007/s00894-020-04598-9
关键词
Germanium clusters; Transition metal-doped germanium clusters; Density functional theory; Binding energies; Magnetic properties
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 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 TMGen clusters possess a total spin magnetic moment going from 0 to 2 mu(B), except for RhGe2 with 3 mu(B). These results open nice perspectives of these good candidate clusters for applications in nanoelectronics and nanotechnologies.
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