Effects of Coadsorption on the Conductance of Molecular Wires

Nano Letters

Volumn 2, Issue 10, 2002, Pages 1047-1050

  Lang, Norton D ^a   Avouris, Phaedon ^a  

^a IBM T J WATSON RESEARCH CENTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0141625431     PISSN: 15306984     EISSN: None     Source Type: Journal    
DOI: 10.1021/nl020202o     Document Type: Article

References (21)

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2. Molecular Electronics II; Aviram, A.; Ratner, M. A.; Mujica, V., Eds.; New York Academy of Sciences: New York, 2002. Joachim, C.; Gimzewski, J. K.; Aviram, A. Nature 2000, 408, 541. Reed, M. A. Proc. IEEE 1999, 87, 652. Carbon Nanotubes: Synthesis, Structure, Properties and Applications, Dresselhaus, M.; Dresselhaus, G.; Avouris, Ph., Eds.; Springer-Verlag: Berlin, 2001.
3. Molecular Electronics II; Aviram, A.; Ratner, M. A.; Mujica, V., Eds.; New York Academy of Sciences: New York, 2002. Joachim, C.; Gimzewski, J. K.; Aviram, A. Nature 2000, 408, 541. Reed, M. A. Proc. IEEE 1999, 87, 652. Carbon Nanotubes: Synthesis, Structure, Properties and Applications, Dresselhaus, M.; Dresselhaus, G.; Avouris, Ph., Eds.; Springer-Verlag: Berlin, 2001.
4. Molecular Electronics II; Aviram, A.; Ratner, M. A.; Mujica, V., Eds.; New York Academy of Sciences: New York, 2002. Joachim, C.; Gimzewski, J. K.; Aviram, A. Nature 2000, 408, 541. Reed, M. A. Proc. IEEE 1999, 87, 652. Carbon Nanotubes: Synthesis, Structure, Properties and Applications, Dresselhaus, M.; Dresselhaus, G.; Avouris, Ph., Eds.; Springer-Verlag: Berlin, 2001.
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6. By density of states (DOS) we mean the difference in density of energy eigenstates between two systems: the pair of electrodes together with the molecule connecting them and coadsorbed impurities if any, and the same pair of electrodes (with the same spacing) without the molecule and impurities. The eigenstates referred to are those of the single-particle equations of the density-functional formalism.
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15. -1, with n the mean interior electron number density in the metal.
16. It has been shown by Baudour, J. L. [Acta Cryst. B 1991, 47, 935] that in solid biphenyl, the equilibrium configuration has a twist angle of 13.3° between the two carbon rings, but that at room temperature, the average configuration is planar. For the gas phase, electron diffraction measurements [Almenningen, A.; Bastiansen, O.; Fernholt, L.; Cyvin, B. N.; Cyvin, S. J.; Samdal, S., J. Mol. Struct. 1985, 128, 59] show a twist angle of 44.4°.
17. It has been shown by Baudour, J. L. [Acta Cryst. B 1991, 47, 935] that in solid biphenyl, the equilibrium configuration has a twist angle of 13.3° between the two carbon rings, but that at room temperature, the average configuration is planar. For the gas phase, electron diffraction measurements [Almenningen, A.; Bastiansen, O.; Fernholt, L.; Cyvin, B. N.; Cyvin, S. J.; Samdal, S., J. Mol. Struct. 1985, 128, 59] show a twist angle of 44.4°.
18. By "electrostatic potential" we mean here the electrostatic potential energy of an electron; this is the potential that appears in the Schrödinger equation for the electrons.
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21. The bias used in the calculation of G was 0.01 V.