Show simple item record

dc.contributor.authorBenaida, Meriem
dc.contributor.authorAiadi, Kamal Eddine
dc.contributor.authorMahtout, Sofiane
dc.contributor.authorBentouila, Omar
dc.contributor.authorDjaadi, Soumaia
dc.contributor.authorHarb, Moussab
dc.date.accessioned2020-11-19T05:36:13Z
dc.date.available2020-11-19T05:36:13Z
dc.date.issued2020-11-17
dc.date.submitted2020-07-31
dc.identifier.citationBenaida, M., Aiadi, K. E., Mahtout, S., Bentouila, O., Djaadi, S., & Harb, M. (2020). DFT-based investigation of different properties for transition metal-doped germanium TMGen (TM = Ru, Rh; n = 1–20) clusters. Journal of Molecular Modeling, 26(12). doi:10.1007/s00894-020-04598-9
dc.identifier.issn1610-2940
dc.identifier.pmid33201397
dc.identifier.doi10.1007/s00894-020-04598-9
dc.identifier.urihttp://hdl.handle.net/10754/666029
dc.description.abstractThe 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.
dc.description.sponsorshipThe authors acknowledge Professor Ari Paavo Seitsonen (Ecole Normale Supérieure, ENS, Department of Chemistry, Paris, France) for regular discussions.
dc.publisherSpringer Science and Business Media LLC
dc.relation.urlhttp://link.springer.com/10.1007/s00894-020-04598-9
dc.rightsArchived with thanks to Journal of molecular modeling
dc.titleDFT-based investigation of different properties for transition metal-doped germanium TMGen (TM = Ru, Rh; n = 1-20) clusters.
dc.typeArticle
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalJournal of molecular modeling
dc.rights.embargodate2021-11-17
dc.eprint.versionPost-print
dc.contributor.institutionLaboratoire de Développement des Energies Nouvelles et Renouvelables en Zones Aride, Université de Ouargla, 30000 Ouargla, Algeria.
dc.contributor.institutionLaboratoire de Physique Théorique, Faculté des Sciences Exactes, Université de Bejaia, 06000 Bejaia, Algeria.
dc.identifier.volume26
dc.identifier.issue12
kaust.personHarb, Moussab
dc.date.accepted2020-11-03
dc.date.published-online2020-11-17
dc.date.published-print2020-12


This item appears in the following Collection(s)

Show simple item record