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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
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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.
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85038942573
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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
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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.
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85038906980
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Our own numerical evaluation of the molecular integrals matches the results from Gaussian in accuracy, but is orders of magnitude slower
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Our own numerical evaluation of the molecular integrals matches the results from Gaussian in accuracy, but is orders of magnitude slower.
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28
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85038940762
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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
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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).
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29
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85038938789
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M. P. Samanta, M.S. thesis, Purdue University (1995)
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M. P. Samanta, M.S. thesis, Purdue University (1995).
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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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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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