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Electron Transport in One-Dimensional Platinum Nanowires

Roy Araujo* and Jorge M. Seminario

Department of Electrical Engineering, University of South Carolina,
Columbia, SC 29208 USA

This is an abstract for a presentation given at the
11th Foresight Conference on Molecular Nanotechnology


We perform the study of electron transport in platinum nanowires based on a combined ab initio density functional theory-Green function approach [1-3]. The wires are attached through platinum metallic contacts to an external voltage source. We report properties such as geometrical configuration, spin of the ground state, current-voltage characteristics, density of states, electron transmission function, and molecular orbitals responsible for the electron transport through these linear platinum wires. Density functional theory as implemented in the Gaussian 98 program with the B3PW91 hybrid functional in combination with LANL2DZ basis set are used; this is the most suitable level of theory for this type of systems. Results show several interesting properties found in platinum at nano dimensions, these properties would be unpredictable from mesoscopic and empirical models. Molecular electronics applications such as interconnects and extended molecular devices will benefit from these results.

Figure shows the current-voltage and conductance-voltage (inset) curves for platinum nanowires having one to six atoms.


[1] P. A. Derosa and J. M. Seminario, "Electron Transport through Single Molecules: Scattering Treatment using Density Functional and Green Function Theories," J. Phys. Chem. B, vol. 105, pp. 471-481, 2001.
[2] J. M. Seminario, C. E. De La Cruz, and P. A. Derosa, "A Theoretical Analysis of Metal-Molecule Contacts," J. Am. Chem. Soc., vol. 123, pp. 5616-5617, 2001.
[3] J. M. Seminario, A. G. Zacarias, and P. A. Derosa, "Analysis of a Dinitro-Based Molecular Device," J. Chem. Phys., vol. 116, pp. 1671-1683, 2002.

Abstract in Microsoft Word® format 452,422 bytes

*Corresponding Address:
Roy Araujo
Department of Electrical Engineering
University of South Carolina
301 Main Street
Columbia, SC 29208 USA
Phone: (803) 7770392 Fax: (803) 7778045


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