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

被引：4

作者：

Benaida, Meriem ^{[1
]}

Aiadi, Kamal Eddine ^{[1
]}

Mahtout, Sofiane ^{[2
]}

Bentouila, Omar ^{[1
]}

Djaadi, Soumaia ^{[1
]}

Harb, Moussab ^{[3
]}

机构：

[1] Univ Ouargla, Lab Dev Energies Nouvelles & Renouvelables Zones, Ouargla 30000, Algeria

[2] Univ Bejaia, Fac Sci Exactes, Lab Phys Theor, Bejaia 06000, Algeria

[3] King Abdullah Univ Sci & Technol KAUST, KAUST Catalysis Ctr KCC, Phys Sci & Engn Div PSE, Thuwal 239556900, Saudi Arabia

来源：

JOURNAL OF MOLECULAR MODELING | 2020年 / 26卷 / 12期

关键词：

Germanium clusters; Transition metal-doped germanium clusters; Density functional theory; Binding energies; Magnetic properties; DENSITY-FUNCTIONAL THEORY; ELECTRONIC-STRUCTURE; MAGNETIC-PROPERTIES; GE-N; PHOTOELECTRON-SPECTROSCOPY; GROWTH-BEHAVIOR; STABILITY; GEOMETRIES; MODEL; BOND;

D O I：

10.1007/s00894-020-04598-9

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

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.

引用

页数：15

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