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Volumn 64, Issue 20, 2001, Pages

Unified description of molecular conduction: From molecules to metallic wires

Author keywords

[No Author keywords available]

Indexed keywords

METAL;

EID: 0035890458     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.64.201403     Document Type: Article
Times cited : (379)

References (33)
  • 10
    • 0000177535 scopus 로고    scopus 로고
    • Magnus Paulsson, Ph.D. thesis, Linköpings University, 2001
    • E. G. Emberly and G. Kirczenow, Phys. Rev. B 58, 10 911 (1998);Magnus Paulsson, Ph.D. thesis, Linköpings University, 2001.
    • (1998) Phys. Rev. B , vol.58 , pp. 10 911
    • Emberly, E.G.1    Kirczenow, G.2
  • 18
  • 19
    • 85038920164 scopus 로고    scopus 로고
    • In general, the device should include part of the metal to incorporate surface effects such as band-bending. However, for the gold contacts modeled here, with nearly constant DOS near the Fermi energy, we believe it is fairly accurate to take just the molecule as the device and bulk gold (111, fcc) as the contact
    • In general, the device should include part of the metal to incorporate surface effects such as band-bending. However, for the gold contacts modeled here, with nearly constant DOS near the Fermi energy, we believe it is fairly accurate to take just the molecule as the device and bulk gold (111, fcc) as the contact.
  • 20
    • 85038942573 scopus 로고    scopus 로고
    • H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith. M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, R. S. Replogle, M. J. Frisch, G. W. Trucks, and J. A. Pople, GAUSSIAN 98, Revision A.7. Gaussian, Inc., Pittsburgh PA, 1998
    • H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith. M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, R. S. Replogle, M. J. Frisch, G. W. Trucks, and J. A. Pople, GAUSSIAN 98, Revision A.7. Gaussian, Inc., Pittsburgh PA, 1998.
  • 21
    • 85038906980 scopus 로고    scopus 로고
    • Our own numerical evaluation of the molecular integrals matches the results from Gaussian in accuracy, but is orders of magnitude slower
    • Our own numerical evaluation of the molecular integrals matches the results from Gaussian in accuracy, but is orders of magnitude slower.
  • 28
    • 85038940762 scopus 로고    scopus 로고
    • For a nonorthogonal localized basis set, the charge densities on the atoms at the device edge are inaccurate. This can be rectified by including metal atoms as part of the device (Ref. 14
    • For a nonorthogonal localized basis set, the charge densities on the atoms at the device edge are inaccurate. This can be rectified by including metal atoms as part of the device (Ref. 14).
  • 29
    • 85038938789 scopus 로고    scopus 로고
    • M. P. Samanta, M.S. thesis, Purdue University (1995)
    • M. P. Samanta, M.S. thesis, Purdue University (1995).
  • 32
    • 85038906792 scopus 로고    scopus 로고
    • We ignore the contribution to the self-consistent field from the image charges on the contacts, leading to an overestimate of charging effects. This too can be rectified by including metal atoms as part of the device (Refs. 14 and 23
    • We ignore the contribution to the self-consistent field from the image charges on the contacts, leading to an overestimate of charging effects. This too can be rectified by including metal atoms as part of the device (Refs. 14 and 23).


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