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Theoretical study of the electronic properties and exchange coupling in a Ni-4 cubane like single-molecule magnet
Abstract
Density functional theory (DFT) calculations on the tetranuclear Ni(II) complex [Ni4(C5H11O3)4 (CH3CN)4](NO3)4·1.33N aNO3, have been made in order to explain the exchange magnetic phenomenon. Two ferromagnetic exchange coupling constants were found (J1 = + 13.27 cm- 1 and J2 = + 12.86 cm- 1) and these values are close to each other and consistent with the structural parameters of the complex. © 2006 Elsevier B.V. All rights reserved.
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| Título según WOS: | Theoretical study of the electronic properties and exchange coupling in a Ni-4 cubane like single-molecule magnet |
| Título según SCOPUS: | Theoretical study of the electronic properties and exchange coupling in a Ni4 cubane like single-molecule magnet |
| Título de la Revista: | PHYSICA B-CONDENSED MATTER |
| Volumen: | 384 |
| Número: | 01-feb |
| Editorial: | Elsevier |
| Fecha de publicación: | 2006 |
| Página de inicio: | 123 |
| Página final: | 125 |
| Idioma: | English |
| URL: | http://linkinghub.elsevier.com/retrieve/pii/S0921452606010489 |
| DOI: |
10.1016/j.physb.2006.05.169 |
| Notas: | ISI, SCOPUS |