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Molecular Spintronics

Spin-dependent conduction properties have been predicted for a new class of molecular clusters. Electronic structure calculations on iron-containing molecules which, in their ground state, display anti-ferromagnetic ordering have predicted a number of remarkable electronic transport properties. In collaboration with R-N Wang and W-M Liu, we performed calculations to predict novel spin-dependent electron transport behavior. [R-N. Wang, J.H. Rodriguez and W-M Liu, PRB Vol 89, 235414 (2014)].

diagram

(a) Antiferromagnetic Di-iron cluster. (b) Energy difference between antiferromagnetic and ferromagnetic states. (c) Di-iron cluster interacting with gold electrodes via thiol linkers.

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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