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Date: May 09, 2008 from 1:00 pm to 2:00 pm EDT
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First Principles Calculations in Carbon Nanostructures Functionalized with Transition Metals


Ronaldo Mota


Department of Physics, Federal University of Santa Maria, Santa Maria-RS, Brazil

              Materials based on carbon have found an enormously wide range of potential applications. In particular, carbon nanotubes have been demonstrated to be very promising materials with unusual physical, chemical and mechanical properties. Their extraordinary properties and possible practical industrial applications, such as in nanoelectronics and nanodevices, nanotube-based gears and bearings, have placed nanotubes at the intersection of many sciences.

The electronic properties of the systems derived from interaction of the nanostructures (nanotubes, fullerenes and grapheme) with transition metals (in particular Fe and Ti) are discussed through first principles calculations. Transition metal covered C60 and carbon nanotubes have been proposed as catalyst or substrates for gas storage, chemical sensors and filters. There is an extraordinary interest in the magnetic order in low-dimensional systems that can be used in recording media, magnetic inks, and spintronics devices. For such purposes, it is interesting to understand the interaction of transition metals (TM) with graphene and nanotube surfaces.

                  The theoretical calculations are based on spin-polarized density-functional theory using numerical atomic orbitals as the basis set and implemented in the SIESTA code. The calculations are done using the generalized gradient approximation for the exchange-correlation term, and standard norm-conserving Troullier-Martins pseudopotentials are used to replace the core electrons.


 ZANELLA, I; FAGAN, S; MOTA, R.; FAZZIO, A. . Electronic and magnetic properties of Ti and Fe on the graphene surface; The Journal of Physical Chemistry, accepted for publication (2008). Manuscript ID: jp-2007-11691r.R1.

MOTA, R ; FAGAN, S.; FAZZIO, A.  . First Principles Study of Titanium-Coated Carbon Nanotubes as Sensors for Carbon Monoxide Molecules. Surface Science 2007, 601,   4102-4104.

FAGAN, S.; ZANELLA, I.; MOTA, R ; FAZZIO, A . Ab Initio Study of Pristine and Si-doped Capped Carbon Nanotubes interacting with Nimesulide Molecules. Chem. Phys. Lett. 2007,  439, 348-353

VELOSO, M. V. ; FAGAN, S. B. ; SOUZA FILHO, A. G. de ; MENDES FILHO, J. ; MOTA, R. . Ab Initio Study of Covalently Functionalized Carbon Nanotubes. Chem. Phys. Lett. 2006, 430, 71-74.

SILVA, L. B. da; FAGAN, S.; MOTA, R.; FAZZIO, A. Silicon Adsorption in Defective Carbon Nanotubes: A First Principles Study. Nanotechnology 2006, 17, 4088-4091.

FAGAN, S. B; FAZZIO, A; MOTA, R. Titanium Monomers and Wires Adsorbed on Carbon Nanotubes: A First Principles Study. Nanotechnology 2006, 17, 1-6.