V. Mujica, M. Kemp, and M. A. Ratner, Electron conduction in molecular wires. II. Application to scanning tunneling microscopy, The Journal of Chemical Physics, vol.19, issue.8, p.6856, 1994.
DOI : 10.1103/PhysRevB.41.7411

S. Datta, Current-Voltage Characteristics of Self-Assembled Monolayers by Scanning Tunneling Microscopy, Physical Review Letters, vol.39, issue.13, p.2530, 1997.
DOI : 10.1017/CBO9780511805776

]. S. Yaliraki and M. A. Ratner, Molecule-interface coupling effects on electronic transport in molecular wires, The Journal of Chemical Physics, vol.109, issue.12, p.5036, 1998.
DOI : 10.1021/ja00074a004

M. D. Ventra, S. T. Pantelides, and N. D. Lang, First-Principles Calculation of Transport Properties of a Molecular Device, Physical Review Letters, vol.22, issue.5, p.979, 2000.
DOI : 10.1103/PhysRevB.22.3519

J. Heurich, Electrical Transport through Single-Molecule Junctions: From Molecular Orbitals to Conduction Channels, Physical Review Letters, vol.98, issue.25, p.256803, 2002.
DOI : 10.1063/1.464913

J. J. Palacios, First-principles approach to electrical transport in atomic-scale nanostructures, Physical Review B, vol.82, issue.3, p.35322, 2002.
DOI : 10.1103/PhysRevLett.82.1538

M. Brandbyge, Density-functional method for nonequilibrium electron transport, Physical Review B, vol.81, issue.16, p.165401, 2002.
DOI : 10.1103/PhysRevLett.81.1437

V. Langlais, Spatially Resolved Tunneling along a Molecular Wire, Physical Review Letters, vol.57, issue.14, p.2809, 1999.
DOI : 10.1103/PhysRevB.57.1820

T. Ishida, Electrical Conduction of Conjugated Molecular SAMs Studied by Conductive Atomic Force Microscopy, The Journal of Physical Chemistry B, vol.106, issue.23, p.5886, 2002.
DOI : 10.1021/jp0134749

J. M. Tour, Self-Assembled Monolayers and Multilayers of Conjugated Thiols, .alpha.,.omega.-Dithiols, and Thioacetyl-Containing Adsorbates. Understanding Attachments between Potential Molecular Wires and Gold Surfaces, Journal of the American Chemical Society, vol.117, issue.37, p.9529, 1995.
DOI : 10.1021/ja00142a021

S. Hong, Molecular conductance spectroscopy of conjugated, phenyl-based molecules on Au(111): the effect of end groups on molecular conduction, Superlattices and Microstructures, vol.28, issue.4, p.289, 2000.
DOI : 10.1006/spmi.2000.0916

J. M. Seminario, Molecular Alligator Clips for Single Molecule Electronics. Studies of Group 16 and Isonitriles Interfaced with Au Contacts, Journal of the American Chemical Society, vol.121, issue.2, p.411, 1999.
DOI : 10.1021/ja982234c

S. N. Yaliraki, M. Kemp, and M. A. Ratner, Conductance of Molecular Wires:?? Influence of Molecule???Electrode Binding, Journal of the American Chemical Society, vol.121, issue.14, p.3428, 1999.
DOI : 10.1021/ja982918k

M. D. Ventra, N. D. Lang, and S. T. Pantelides, Electronic transport in single molecules, Chemical Physics, vol.281, issue.2-3, p.189, 2002.
DOI : 10.1016/S0301-0104(02)00530-X

L. Patrone, Direct comparison of the electronic coupling efficiency of sulfur and selenium anchoring groups for molecules adsorbed onto gold electrodes, Chemical Physics, vol.281, issue.2-3, p.325, 2002.
DOI : 10.1016/S0301-0104(02)00373-7
URL : https://hal.archives-ouvertes.fr/cea-01056952

L. A. Bumm, Are Single Molecular Wires Conducting?, Science, vol.271, issue.5256, p.1705, 1996.
DOI : 10.1126/science.271.5256.1705

M. T. Cygan, Insertion, Conductivity, and Structures of Conjugated Organic Oligomers in Self-Assembled Alkanethiol Monolayers on Au{111}, Journal of the American Chemical Society, vol.120, issue.12, p.2721, 1998.
DOI : 10.1021/ja973448h

G. Leatherman, Carotene as a Molecular Wire:?? Conducting Atomic Force Microscopy, The Journal of Physical Chemistry B, vol.103, issue.20, p.4006, 1999.
DOI : 10.1021/jp9831278

E. See, 91-064332 for the details of the calculation of the multichannel transmission coefficient T…E†. A direct link to this document may be found in the online article's HTML reference section. The document may also be reached via the EPAPS homepage

A. S. Duwez, Probing Organization and Structural Characteristics of Alkanethiols Adsorbed on Gold and of Model Alkane Compounds through Their Valence Electronic Structure:?? An Ultraviolet Photoelectron Spectroscopy Study, The Journal of Physical Chemistry B, vol.104, issue.38, p.9029, 2000.
DOI : 10.1021/jp001528t

H. Fujimoto, Ultraviolet photoemission study of oligothiophenes: ?????band evolution and geometries, The Journal of Chemical Physics, vol.44, issue.7, p.4077, 1990.
DOI : 10.1016/0092-640X(85)90016-6

Y. Q. Xue, S. Datta, and M. A. Ratner, Charge transfer and ???band lineup??? in molecular electronic devices: A chemical and numerical interpretation, The Journal of Chemical Physics, vol.35, issue.9, p.4292, 2001.
DOI : 10.1063/1.481258

C. Joachim, Molecule, Physical Review Letters, vol.68, issue.190, p.2102, 1995.
DOI : 10.1007/BF01304229
URL : https://hal.archives-ouvertes.fr/hal-01758132

W. D. Tian, Conductance spectra of molecular wires, The Journal of Chemical Physics, vol.17, issue.7, p.2874, 1998.
DOI : 10.1103/PhysRevB.27.5007

K. Son, Role of Stress on Charge Transfer through Self-Assembled Alkanethiol Monolayers on Au, Physical Review Letters, vol.37, issue.135, p.5357, 2001.
DOI : 10.1063/1.1701360

H. Klein, STM of mixed alkylthiol self-assembled monolayers on Au(111), Materials Science and Engineering: C, vol.19, issue.1-2, p.279, 2002.
DOI : 10.1016/S0928-4931(01)00399-X
URL : https://hal.archives-ouvertes.fr/hal-01770304

P. S. Damle, A. W. Ghosh, and S. Datta, Unified description of molecular conduction:??????From molecules to metallic wires, Physical Review B, vol.30, issue.20, p.201403, 2001.
DOI : 10.1103/PhysRevB.30.4874