Paper Title:
First-Principles Study of Electron Transport Behavior through Porphyrin Molecular Wires
  Abstract

The nonequilibrium Green’s function approach in combination with density-functional theory is used to perform ab inito quantum-mechanical calculations of the electron transport properties of porphyrin oligomers sandwiched between two gold electrodes. The results show that porphyrin oligomers are good candidates for long-range conduction wires. In particular, the decay of conductance of porphyrin oligomers does not follow the exponential relation. The electron transport behavior was analyzed from the molecular projected self-consistent Hamiltonian states and the electron transmission spectra of the molecular junctions.

  Info
Periodical
Materials Science Forum (Volumes 663-665)
Edited by
Yuan Ming Huang
Pages
616-619
DOI
10.4028/www.scientific.net/MSF.663-665.616
Citation
Y. W. Li, J. H. Yao, X. S. Deng, X. X. Huang, "First-Principles Study of Electron Transport Behavior through Porphyrin Molecular Wires", Materials Science Forum, Vols. 663-665, pp. 616-619, 2011
Online since
November 2010
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$32.00
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