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 TMGen (TM = Ru, Rh; n = 1-20) clusters.

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

Physical Sciences and Engineering

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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 language	English (US)
Journal	Journal of Molecular Modeling
Volume	26
Issue number	12
DOIs	https://doi.org/10.1007/s00894-020-04598-9
State	Published - 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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title = "DFT-based investigation of different properties for transition metal-doped germanium TMGen (TM = Ru, Rh; n = 1-20) clusters.",

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.",

author = "Meriem Benaida and Aiadi, {Kamal Eddine} and Sofiane Mahtout and Omar Bentouila and Soumaia Djaadi and Moussab Harb",

note = "KAUST Repository Item: Exported on 2020-11-20 Acknowledgements: The authors acknowledge Professor Ari Paavo Seitsonen (Ecole Normale Sup{\'e}rieure, ENS, Department of Chemistry, Paris, France) for regular discussions.",

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T1 - DFT-based investigation of different properties for transition metal-doped germanium TMGen (TM = Ru, Rh; n = 1-20) clusters.

AU - Benaida, Meriem

AU - Aiadi, Kamal Eddine

AU - Mahtout, Sofiane

AU - Bentouila, Omar

AU - Djaadi, Soumaia

AU - Harb, Moussab

N1 - 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.

PY - 2020/11/17

Y1 - 2020/11/17

N2 - 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.

AB - 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.

UR - http://hdl.handle.net/10754/666029

UR - http://link.springer.com/10.1007/s00894-020-04598-9

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DO - 10.1007/s00894-020-04598-9

M3 - Article

C2 - 33201397

SN - 1610-2940

VL - 26

JO - Journal of Molecular Modeling

JF - Journal of Molecular Modeling

IS - 12

ER -

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

Abstract

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