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Molecular Magnets and Mesoscopic Physics

The structural and electronic properties of metal-containing molecular magnets are studied via spin density functional theory (SDFT) and post-SDFT methodologies. Molecular magnets are mesoscopic systems that exhibit combined classical and quantum properties. Our group has implemented post-SDFT methods to accurately predict the magnetic anisotropy barriers (U) that must be overcome by the total magnetic moment (Neel vector) in order to make transitions from one (positive) to another (negative) orientation. Molecular magnets are potential building blocks for novel highly-dense molecular-level memory storage devices. [J.H. Rodriguez and C.J. Ziegler, Dalton Trans.Vol 44, 167 (2015)].

diagram
diagram

Left: Mn12 single molecule magnet (SMM) with thiophene-2-carboxilate functional groups. Right: Magnetic moments computed via SDFT. Each moment is localized on a Mn ion. The overall magnetic ordering is ferrimagnetic.

diagram

The Mn12 single molecule magnet (SMM) has a net magnetic moment (Neel vector) whose up and down orientations are energetically-separated by a magnetic anisotropy barrier (U). The magnitude of such barrier is highly relevant for potential use in nano-technology applications. Our group has implemented post-SDFT computational methodologies to accurately predic the magnitude of U. This, in turn, allows us to play an active role in the computational design of new magnetic materials.

News About Our Research:

New Building Blocks for Molecular Spintronics

06-12-2014

Spin-dependent conduction properties have been predicted for a new class of molecular clusters.

The B3LYP-DD Methodology

02-02-2012

Computation of intermolecular interaction energies via Kohn-Sham density functional theory

Geometric Structure and 57Fe Mössbauer Parameters of Antiferromagnetic Reaction Intermediate of MMOH

11-21-2011

Prof. Rodriguez uses methods of computational quantum mechanics to investigate the biochemical function and structure of metal containing enzymes.

Spin-Orbit-Coupling Effects in (Bio)inorganic Complexes Studied with New Algorithm

07-28-2009

Our research group has implemented an accurate computational methodology for predicting the effects of spin-orbit coupling.

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