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Strongly correlated electron physics in nanotube-encapsulated metallocene chains.

Garcia Suarez, V. M. and Ferrer, J. and Lambert, C. J. (2006) Strongly correlated electron physics in nanotube-encapsulated metallocene chains. Physical Review B, 74 (20). ISSN 1098-0121

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Abstract

The structural, electronic, and transport properties of metallocene molecules (MCp2) and isolated or nanotube-encapsulated metallocene chains are studied by using a combination of density functional theory and nonequilibrium Green's functions. The analysis first discusses the whole series of isolated (MCp2) molecules, where M=V, Cr, Mn, Fe, Co, Ni, Ru, and Os. The series presents a rich range of electronic and magnetic behaviors due to the interplay between the crystal field interaction and Hund's rules, as the occupation of the d shell increases. The article then shows how many of these interesting properties can also be seen when (MCp2) molecules are linked together to form periodic chains. Interestingly, a large portion of these chains display metallic, and eventually magnetic, behavior. These properties may render these systems as useful tools for spintronics applications but this is hindered by the lack of mechanical stability of the chains. It is finally argued that encapsulation of the chains inside carbon nanotubes, that is exothermic for radii larger than 4.5 Å, provides the missing mechanical stability and electrical isolation. The structural stability, charge transfer, magnetic, and electronic behavior of the ensuing chains, as well as the modification of the electrostatic potential in the nanotube wall produced by the metallocenes are thoroughly discussed. We argue that the full devices can be characterized by two doped, strongly correlated Hubbard models whose mutual hybridization is almost negligible. The charge transferred from the chains produces a strong modification of the electrostatic potential in the nanotube walls, which is amplified in case of semiconducting and endothermic nanotubes. The transport properties of isolated metallocenes between semi-infinite nanotubes are also analyzed and shown to lead to important changes in the transmission coefficients of clean nanotubes for high energies.

Item Type: Article
Journal or Publication Title: Physical Review B
Uncontrolled Keywords: strongly correlated electron systems ; density functional theory ; Green's function methods ; crystal field interactions ; mechanical stability ; charge exchange ; organometallic compounds ; carbon nanotubes ; elemental semiconductors ; molecular electronic states ; molecular configurations
Subjects: Q Science > QC Physics
Departments: Faculty of Science and Technology > Physics
ID Code: 549
Deposited By: Prof Colin J. Lambert
Deposited On: 20 Jun 2007
Refereed?: Yes
Published?: Published
Last Modified: 17 Sep 2013 08:23
Identification Number:
URI: http://eprints.lancs.ac.uk/id/eprint/549

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