Electronic and Magnetic Properties of Manganese and Iron Atoms Decorated With BO2 Superhalogens
| Autor: | Pratik Koirala, Anil K. Kandalam, Kalpataru Pradhan, Puru Jena |
|---|---|
| Rok vydání: | 2012 |
| Předmět: |
Boron Compounds
Manganese Chemistry Iron chemistry.chemical_element Electrons Spin magnetic moment Ion Crystallography Magnetic Fields Transition metal X-ray photoelectron spectroscopy Atom Physics::Atomic and Molecular Clusters Quantum Theory Density functional theory Physical and Theoretical Chemistry Atomic physics Ground state |
| Zdroj: | The Journal of Physical Chemistry A. 117:1310-1318 |
| ISSN: | 1520-5215 1089-5639 |
| Popis: | Using density functional theory based calculations, we have systematically studied the equilibrium geometries, relative stabilities, and electronic and magnetic properties of Fe and Mn atoms interacting with a varying number of BO(2) moieties. These clusters are found to exhibit hyperhalogen behavior with electron affinities as high as 6.9 eV once the number of BO(2) moieties exceed the nominal valences of these transition metals toms, namely 2 for both Fe and Mn. In all cases the transition metal atoms retain a sizable spin magnetic moment, even exceeding their free atom values at certain compositions. We also note that when more than two BO(2) moieties are bound to neutral Fe and Mn atoms, they tend to dimerize. In the case of negative ions, this process occurs at n ≥ 3, thus leading to different neutral and anionic ground state geometries. The effect of these structural changes in the interpretation of photoelectron spectroscopy experiments is discussed. |
| Databáze: | OpenAIRE |
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