Published October 1, 2006
| Version v1
Journal article
Theoretical study of the electronic properties and exchange coupling in a Ni4 cubane like single-molecule magnet
- 1. Centro para la Investigacion Interdisciplinaria Avanzada en Ciencias de los Materiales (CIMAT), Facultad de Ciencias Quimicas y Farmaceuticas, Universidad de Chile, Casilla 233, Independencia, Santiago (Chile)
- 2. Departament de Quimica Inorganica and Centre de Recerca en Quimica Teorica Universitat de Barcelona, Diagonal 647, 08028 Barcelona (Spain)
Description
Density functional theory (DFT) calculations on the tetranuclear Ni(II) complex [Ni4(C5H11O3)4 (CH3CN)4](NO3)4.1.33NaNO3, have been made in order to explain the exchange magnetic phenomenon. Two ferromagnetic exchange coupling constants were found (J1=+13.27cm-1 and J2=+12.86cm-1) and these values are close to each other and consistent with the structural parameters of the complex
Additional details
Identifiers
- DOI
- 10.1016/j.physb.2006.05.169;
- PII
- S0921-4526(06)01048-9;
Publishing Information
- Journal Title
- Physica. B, Condensed Matter
- Journal Volume
- 384
- Journal Issue
- 1-2
- Journal Page Range
- p. 123-125
- ISSN
- 0921-4526
- CODEN
- PHYBE3
Conference
- Title
- 7. Latin American workshop on magnetism, magnetic materials and their applications
- Acronym
- LAW3M-05
- Dates
- 12-16 Dec 2005
- Place
- Renaca (Chile)
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 38070753
- Subject category
- S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
- Resource subtype / Literary indicator
- Conference
- Descriptors DEI
- ACETONITRILE; COUPLING; COUPLING CONSTANTS; DENSITY FUNCTIONAL METHOD; MAGNETS; MOLECULES; NICKEL COMPLEXES; NITROGEN OXIDES; SODIUM COMPOUNDS; SPIN
- Descriptors DEC
- ALKALI METAL COMPOUNDS; ANGULAR MOMENTUM; CALCULATION METHODS; CHALCOGENIDES; COMPLEXES; EQUIPMENT; NITRILES; NITROGEN COMPOUNDS; ORGANIC COMPOUNDS; ORGANIC NITROGEN COMPOUNDS; OXIDES; OXYGEN COMPOUNDS; PARTICLE PROPERTIES; TRANSITION ELEMENT COMPLEXES; VARIATIONAL METHODS
Optional Information
- Copyright
- Copyright (c) 2006 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.