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edited by M. Dresselhaus, G. Dresselhaus, and Ph. Avouris, Topics in Applied Physics 80 (Springer-Verlag, Berlin, 2001)
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Carbon Nanotubes: Synthesis, Structure, Properties and Applications, edited by M. Dresselhaus, G. Dresselhaus, and Ph. Avouris, Topics in Applied Physics Vol. 80 (Springer-Verlag, Berlin, 2001);
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0346246276
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Cf. M. Di Ventra, S T. Pantelides, and N D. Lang, Phys. Rev. Lett.84, 979 (2000);
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Phys. Rev. Lett.M. Di Ventra, S.-G. Kim, S T. Pantelides, and N D. Lang, 86, 288 (2001);
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Di Ventra, M.1
G, S.2
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24
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85038964986
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S. Lundqvist, N. H. March, Plenum, New York, in, edited by, and, p. 309. (formula presented) is typical of a high-electron-density metal, where (formula presented), with, the mean interior electron number density in the metal
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N D. Lang, in Theory of the Inhomogeneous Electron Gas, edited by S. Lundqvist and N. H. March (Plenum, New York, 1983), p. 309. (formula presented) is typical of a high-electron-density metal, where (formula presented), with nthe mean interior electron number density in the metal.
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(1983)
Theory of the Inhomogeneous Electron Gas
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Lang, N.D.1
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26
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26144450583
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We use the spin-unpolarized parametrization of, and
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We use the spin-unpolarized parametrization of J P. Perdew and A. Zunger, Phys. Rev. B23, 5048 (1981).
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Phys. Rev. B
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Perdew, J.P.1
Zunger, A.2
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27
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33744582710
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of the results of
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Phys. Rev. Bof the results of D M. Ceperley, 18, 3126 (1978).
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Phys. Rev. B
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Ceperley, D.M.1
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28
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85038900847
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The bound states of the system, i.e., those that obey the boundary condition of decaying to zero at large distances in all directions, are computed separately; they must of course be included in the electron number density of the full system, and are therefore part of the self-consistency loop just as the continuum states are
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The bound states of the system, i.e., those that obey the boundary condition of decaying to zero at large distances in all directions, are computed separately; they must of course be included in the electron number density of the full system, and are therefore part of the self-consistency loop just as the continuum states are.
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29
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85038908303
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The bias used in the calculation was 0.01 volts
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The bias used in the calculation was 0.01 volts.
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31
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0034664553
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For a different self-consistent approach, see, and
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For a different self-consistent approach, see N. Kobayashi, M. Brandbyge, and M. Tsukada, Phys. Rev. B62, 8430 (2000).
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(2000)
Phys. Rev. B
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, pp. 8430
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Kobayashi, N.1
Brandbyge, M.2
Tsukada, M.3
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32
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0001055624
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We comment here on the bond lengths that were used in our calculation, which were based in most cases on x-ray diffraction data for related systems. Note that, by construction, the edge of the positive background in the uniform-background model for the electrodes is half an interplanar spacing in front of the outermost lattice plane of the metal being represented. In the case of pyrazine, the bond lengths and angles used were those given in, and, model 9)
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We comment here on the bond lengths that were used in our calculation, which were based in most cases on x-ray diffraction data for related systems. Note that, by construction, the edge of the positive background in the uniform-background model for the electrodes is half an interplanar spacing in front of the outermost lattice plane of the metal being represented. In the case of pyrazine, the bond lengths and angles used were those given in G. de With, S. Harkema, and D. Feil, Acta Crystallogr. B32, 3178 (1976) (model 9);
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(1976)
Acta Crystallogr. B
, vol.32
, pp. 3178
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de With, G.1
Harkema, S.2
Feil, D.3
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33
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0001638071
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the molecule-surface distance was obtained using the Cu-pyrazine distance given in
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the molecule-surface distance was obtained using the Cu-pyrazine distance given in P. Jensen, J. Solid State Chem.145, 387 (1999).
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(1999)
J. Solid State Chem.
, vol.145
, pp. 387
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Jensen, P.1
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34
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0000612789
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In the case of 1,4-dicyanobenzene, the internal angles in the carbon ring were simply taken to be (formula presented). The C-H distance was taken from, and
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In the case of 1,4-dicyanobenzene, the internal angles in the carbon ring were simply taken to be (formula presented). The C-H distance was taken from R. Kubiak and J. Janczak, Acta Chem. Scand.50, 1164 (1996);
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(1996)
Acta Chem. Scand.
, vol.50
, pp. 1164
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Kubiak, R.1
Janczak, J.2
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35
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0001370147
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other bond lengths were taken from, including a DCB-Rh distance
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other bond lengths were taken from T. Niu, Polyhedron17, 4079 (1998), including a DCB-Rh distance.
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(1998)
Polyhedron
, vol.17
, pp. 4079
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Niu, T.1
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36
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85038965232
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For the other molecules studied here, the internal angles in the carbon ring were also taken to be (formula presented), and the C-C and C-H distances were taken to be those for benzene (Gaussian 98, SVWN5: Revision A.6, M. J. Frisch, Gaussian, Inc., Pittsburgh PA, 1998)
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For the other molecules studied here, the internal angles in the carbon ring were also taken to be (formula presented), and the C-C and C-H distances were taken to be those for benzene (Gaussian 98, SVWN5: Revision A.6, M. J. Frisch, et al., Gaussian, Inc., Pittsburgh PA, 1998);
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37
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0000532239
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the ring separation in biphenyl was taken from, and
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the ring separation in biphenyl was taken from G.-P. Charbonneau and Y. Delugeard, Acta Crystallogr.B32, 1420 (1976).
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(1976)
Acta Crystallogr.
, vol.B32
, pp. 1420
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P, G.1
Delugeard, Y.2
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38
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0026414554
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For the case of DTL, the C-S bond length was taken from, thiophenol adsorption on Ni)
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For the case of DTL, the C-S bond length was taken from Y. Takata, Surf. Sci.259, 266 (1991) (thiophenol adsorption on Ni);
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(1991)
Surf. Sci.
, vol.259
, pp. 266
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Takata, Y.1
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39
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0000500224
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the metal-S distance was obtained from the study of S/Cu(001) by
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and the metal-S distance was obtained from the study of S/Cu(001) by A E. Schach von Wittenau, Phys. Rev. B45, 13 614 (1992).
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(1992)
Phys. Rev. B
, vol.45
, pp. 13 614
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Schach von Wittenau, A.E.1
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40
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0030930695
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For the DPL case, the C-O bond length was taken from, titanium—quinone networks)
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For the DPL case, the C-O bond length was taken from T P. Vaid, J. Am. Chem. Soc.119, 8742 (1997) (titanium—quinone networks);
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J. Am. Chem. Soc.
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, pp. 8742
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Vaid, T.P.1
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41
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0001510207
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the metal-O distance was obtained from
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and the metal-O distance was obtained from T. Lederer, Phys. Rev. B48, 15 390 (1993).
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(1993)
Phys. Rev. B
, vol.48
, pp. 15 390
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Lederer, T.1
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42
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0000593979
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The metal-BPH and metal-BDR distances were taken to be the same, and were obtained using the study of phenylcopper by, and
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The metal-BPH and metal-BDR distances were taken to be the same, and were obtained using the study of phenylcopper by M M. Olmstead and P P. Power, J. Am. Chem. Soc.112, 8008 (1990).
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J. Am. Chem. Soc.
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, pp. 8008
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Olmstead, M.M.1
Power, P.P.2
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43
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85038946274
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For the molecules for which the Fermi level falls between resonances (i.e., all except pyrazine in this paper), the conductance should be moderately sensitive to the molecule-electrode bond length. This is because the overlap of the molecule and electrode wave functions (if we think of them for the moment as separate systems) varies exponentially with distance, at least asymptotically. Increasing this distance by 0.1 Å on both sides in the case of DTL decreases the conductance by (formula presented)
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For the molecules for which the Fermi level falls between resonances (i.e., all except pyrazine in this paper), the conductance should be moderately sensitive to the molecule-electrode bond length. This is because the overlap of the molecule and electrode wave functions (if we think of them for the moment as separate systems) varies exponentially with distance, at least asymptotically. Increasing this distance by 0.1 Å on both sides in the case of DTL decreases the conductance by (formula presented).
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44
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85038908897
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By density of states we mean the difference in density of energy eigenstates between two systems: the pair of electrodes together with the molecule connecting them, and the same pair of electrodes (with the same spacing) without the molecule. The eigenstates referred to are those of the single-particle equations of the density-functional formalism
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By density of states we mean the difference in density of energy eigenstates between two systems: the pair of electrodes together with the molecule connecting them, and the same pair of electrodes (with the same spacing) without the molecule. The eigenstates referred to are those of the single-particle equations of the density-functional formalism.
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45
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85038969309
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The conductance we refer to is the additional conductance due to the presence of the molecule, i.e., the difference in conductance of the system with and without the molecule
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The conductance we refer to is the additional conductance due to the presence of the molecule, i.e., the difference in conductance of the system with and without the molecule.
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49
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0000042026
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Cf., and
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Cf. M. Di Ventra, S T. Pantelides, and N D. Lang, Appl. Phys. Lett.76, 3448 (2000).
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Appl. Phys. Lett.
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Di Ventra, M.1
Pantelides, S.T.2
Lang, N.D.3
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34948880185
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P. Bedrossian, D M. Chen, K. Mortensen, and J A. Golovchenko, Nature (London)342, 258 (1989).
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Bedrossian, P.1
Chen, D.M.2
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0033584805
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J. Chen, M A. Reed, A M. Rawlett, and J M. Tour, Science286, 1550 (1999).
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Chen, J.1
Reed, M.A.2
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Tour, J.M.4
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53
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85038890874
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Cf. the charge transfer behavior described in the second paper of Ref
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Cf. the charge transfer behavior described in the second paper of Ref. 6.
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54
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85038916310
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The sides of the box parallel to the molecular plane are placed at a distance of 2 a.u. from the molecular plane; its dimension along the direction that lies parallel to both the molecular plane and the electrodes is 10 a.u., and its third dimension is equal to the distance between the positive background edges of the two model electrodes
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The sides of the box parallel to the molecular plane are placed at a distance of 2 a.u. from the molecular plane; its dimension along the direction that lies parallel to both the molecular plane and the electrodes is 10 a.u., and its third dimension is equal to the distance between the positive background edges of the two model electrodes.
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