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On exchange coupling and bonding in the Gd2@C80 and Gd2@C79N endohedral dimetallo-fullerenes
| Content Provider | Scilit |
|---|---|
| Author | Cimpoesu, Fanica Frecus, Bogdan Oprea, Corneliu I. Ramanantoanina, Harry Urland, Werner Daul, Claude |
| Copyright Year | 2015 |
| Description | Journal: Molecular Physics A series of computational experiments performed with various methods belonging to wave-function and density functional theories approaches the issue of bonding regime and exchange coupling in the title compounds. $Gd_{2}@C_{80}$ is computed with a very weak exchange coupling, the sign depending on the method, while $Gd_{2}@C_{79}$N has resulted with a strong coupling and ferromagnetic ground state, irrespective of the computational approach. The multi-configuration calculation and broken symmetry estimation are yielding closely coincident coupling constants, of about J ∼ 400 $cm^{−1}$. No experimental estimation exists, but the ferromagnetic ground state of $Gd_{2}@C_{79}$N is confirmed from paramagnetic resonance data. The different behaviour is due to particularities of electron accommodation in the orbital scheme. The exchange effects localised on atom lead to preference for parallel alignment of the electrons placed in the 4f and 5d lanthanide shells, determining also a ferromagnetic inter-centre coupling. The structural insight is completed with a ligand field analysis of the density functional theory results in the context of frozen density embedding. The energy decomposition analysis of bonding effects is also discussed. Finally, with the help of home-made codes (named Xatom+Xsphere), a model for the atom encapsulated in a cage is designed, the exemplified numeric experiments showing relevance for the considered endohedral metallo-fullerene issues. |
| Related Links | http://doc.rero.ch/record/257133/files/dau_ecb.pdf |
| Ending Page | 1727 |
| Page Count | 16 |
| Starting Page | 1712 |
| ISSN | 00268976 |
| e-ISSN | 13623028 |
| DOI | 10.1080/00268976.2015.1007107 |
| Journal | Molecular Physics |
| Issue Number | 13-14 |
| Volume Number | 113 |
| Language | English |
| Publisher | Informa UK Limited |
| Publisher Date | 2015-02-11 |
| Access Restriction | Open |
| Subject Keyword | Journal: Molecular Physics Inorganic Chemistry Lanthanide Ions Exchange Coupling Endohedral Fullerenes Density Functional Theory Ligand Field Theory Numeric Experiments |
| Content Type | Text |
| Subject | Molecular Biology Physical and Theoretical Chemistry Biophysics Condensed Matter Physics |
