Web Release Date: November 7,
Molecular Electronics with Endohedral Metallofullerenes: The Test Case of La2@C80 Nanojunctions
ngel J. Pérez-Jiménez*
Departamento de Química-Física, Universidad de Alicante, E-03080, Alicante, Spain
Received: August 1, 2007
In Final Form: September 19, 2007
Abstract:
Controlling the positions of the encapsulated atoms in endohedral metallofullerenes may help in designing functional devices for molecular electronics. Ab initio calculations performed here show that both the positions of the La atoms and the electronic transport through La2@C80-metal nanojunctions are largely influenced by the metallic leads, which act both as chemical and as transport functionalizers of the molecule. The calculations also indicate that the transport properties for this kind of molecular nanobridge can be modulated by the total charge present in the nanodevice, especially for tip-molecule-tip or surface-molecule-tip nanostructures.
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