Dresden 2014 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 15: Focus Session: Frontiers of Electronic Structure Theory - Non-Equilibrium Phenomena at the Nano-Scale (organized by O)

TT 15.4: Talk

Monday, March 31, 2014, 11:30–11:45, TRE Ma

Carbon nanotubes decorated with magnetic clusters: magnetism, electron transport and gas sensing — •Zeila Zanolli¹ and Jean-Christophe Charlier² — ¹Forschungszentrum Juelich, PGI and IAS, Juelich, Germany — ²IMCN, Université catholique de Louvain (UCL), Belgium

In this work, first-principles techniques and non-equilibrium Green’s function approaches are used to investigate magnetism and spin-polarized quantum transport in carbon nanotubes (CNTs) decorated with transition metal magnetic nanoclusters (NC).

For small cluster sizes (< 1 nm), ab initio calculations predict a considerable local magnetic moment that induces spin polarization in the host CNT due to a strong mutual interaction with the magnetic NC. Such a huge local magnetic perturbation can be tailored by molecular adsorption on the metallic NC, thus modifying both the magnetization and the spin-dependent conductance of the hybrid CNT-NC system. The adsorption of benzene on Ni- or Pt-decorated metallic CNTs has been investigated as a test case. The ab initio simulations demonstrate that the magnetization change due to the absorption of a single C₆H₆ molecule should be large enough to be detected experimentally using either magnetic-AFM or SQUID magnetometer. Consequently, the present research suggests a novel approach for single molecule gas detection, based on local magnetic moment measurements in CNT-NC hybrid systems [1].

[1] Z. Zanolli, J.-C. Charlier, ACSnano 6 (2012) 10786-10791.