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Volumn 126, Issue 43, 2004, Pages 14182-14189

Oscillation of conductance in molecular junctions of carbon ladder compounds

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; ELECTRIC CONDUCTANCE; ELECTRONIC EQUIPMENT; GREEN'S FUNCTION; LADDERS; OSCILLATIONS; PROBABILITY DENSITY FUNCTION;

EID: 7444248473     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja031736+     Document Type: Article
Times cited : (53)

References (98)
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    • -1, where H is the Hamiltonian matrix of a molecule and Σ is the self-energy matrix accounting for the interactions between a molecule and electrodes. See for example: (a) Palacios, J. J.; Pérez-Jiménez, A. J.; Louis, E.; Vergés, J. A. Phys. Rev. B 2001, 64, 115411. (b) Seminario, J. M.; Zacarias, A. G.; Derosa, P. A. J. Chem. Phys. 2002, 116, 1671.
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    • -1, where H is the Hamiltonian matrix of a molecule and Σ is the self-energy matrix accounting for the interactions between a molecule and electrodes. See for example: (a) Palacios, J. J.; Pérez-Jiménez, A. J.; Louis, E.; Vergés, J. A. Phys. Rev. B 2001, 64, 115411. (b) Seminario, J. M.; Zacarias, A. G.; Derosa, P. A. J. Chem. Phys. 2002, 116, 1671.
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    • note
    • Optimized Au-S bond lengths of PPh(n)DTs and PA(n)DTs with additional two gold atoms are about 2.4 Å at B3LYP/LNAL2DZ level of theory as shown in Figures 1S and 2S of the Supporting Information.
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    • note
    • For PPh(6)DT and PPh(7)DT, the transmission functions calculated from the HOMO-3 to the LUMO+2 are shown in Figure 7(c).


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