4FNANOMAG

Theoretical basis for the design of Lanthanide-based molecular nanomagnets

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 Obiettivo del progetto (Objective)

'The design of molecular nanoscale magnets is a hot topic research area due to their technological interest in high density data storage or quantum computing. In this field, lanthanide-containing systems are appealing due to the large magnetic moment and large anisotropy associated with most of the lanthanides, key factors determining the temperature below which single-molecule(SMMs) and single-chain magnets(SCMs) retain the magnetization due to its slow relaxation. Whereas 3d-based molecular nanomagnets have been largely studied and their relaxation mechanisms are well understood, little is known for their novel 4f-based counterparts. For this reason, the aim of this project is to fulfill this lack of knowledge in order to support a future rational design of 4f-based nanomagnets for technological applications. For that, several theoretical methods will be employed: Quantum Chemistry methods for computing the Stark sublevels of the lanthanide ions, theoretical models for describing the dynamics of the magnetization in 4f-based nanomagnets and statistical physic methods for modeling the behaviour of the 4f-based SCMs. Moreover, X-ray, spectroscopic and magnetic measurements will be needed in order to provide suitable experimental data for developing and testing the theoretical studies. Due to the profile of the project, LAMM laboratory, one of the world leader laboratories in molecular magnetism, is the ideal place for its accomplishment because the large experience in molecular synthesis, including lanthanide chemistry, and the expertise in combining theory and experiment in the study of molecular-based magnets, in particular in SMMs and SCMs. Finally, the realization of the project will complement the theoretical and experimental expertise of the applicant in order to develop an independent career in theoretical aspects of molecular magnetism and it will afford him to establish contacts with other European research groups for future collaborations.'

Introduzione (Teaser)

The design of molecular nanoscale magnets holds the promise of achieving high-density data storage or advances in quantum computing. Systems containing lanthanide are of particular interest in efforts aiming to decrease the system size of storage devices.

Descrizione progetto (Article)

Researchers are investigating newly discovered molecules that have the potential to realise increased information storage capacity in smaller storage devices. Single molecule magnets (SMMs) and single-chain magnets (SCMs) have been found to retain their magnetisation in the absence of a magnetic field below a blocking temperature. Lanthanide ions in these systems present a high magnetic moment and anisotropy which, thanks to slow relaxation, help retain the magnetisation. However, there is still much to be learned about these novel 4f-based structures; highly dense metals with high melting points, lanthanide or 'rare earth' elements have a similar electronic structure in terms of the inner 4f electrons.

T??The 'Theoretical basis for the design of Lanthanide-based molecular nanomagnets' (4FNanomag) project sought to cover this gap in knowledge so as to support the design of 4f-based nanomagnets for use in technological applications. The EU-funded project aimed to establish a methodology that would elucidate the magnetic behaviour and slow relaxation of the magnetisation of lanthanide-based SMMs. This approach combined experimental measurements, first-principle electronic calculations and theoretical magnetic models.

??Experimental data and first-principle electronic computations revealed that a specific quantum chemistry method can correctly predict the direction of the magnetic moments of lanthanide ions as well as the structure of their energy levels. Other experiments succeeded in realising a first step towards understanding the mechanism of slow relaxation of the magnetisation in lanthanide-based SMMs. Project partners also found that certain systems are well indicated for applications in quantum computation.

The study of various lanthanide-containing systems enabled the team members to enhance understanding of related energy levels, barriers and the mechanism of slow relaxation.