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Volumn 109, Issue 8, 2005, Pages 3334-3339

Changes of coupling between the electrodes and the molecule under external bias bring negative differential resistance

Author keywords

[No Author keywords available]

Indexed keywords

CONVERGENCE OF NUMERICAL METHODS; CURRENT VOLTAGE CHARACTERISTICS; ELECTRIC POTENTIAL; ELECTRODES; ELECTRONIC STRUCTURE; ELECTRONS; GOLD; HAMILTONIANS; ITERATIVE METHODS; LIGHT POLARIZATION; MATHEMATICAL MODELS; MICROELECTRONICS; NEGATIVE RESISTANCE;

EID: 14844346251     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp046349g     Document Type: Article
Times cited : (96)

References (42)
  • 32
    • 14844363037 scopus 로고    scopus 로고
    • Ph.D. Thesis, McGill University
    • Taylor, J. Ph.D. Thesis, McGill University, 2000.
    • (2000)
    • Taylor, J.1
  • 33
    • 0037149819 scopus 로고    scopus 로고
    • Wold et al. suggested a value of 2.3 Å for Au-S bond (Wold, D. J.; Haag, R.; Rampi, M. A.; Frisbie, C. D. J. Phys. Chem. B 2002, 106, 2813), and Sellers et al. suggested 2.011 Å for the Au(100)-S distance at a hollow site ( Sellers, H.; Ulman, A.; Shnidman, Y.; Eilers, J. E. J. Am. Chem. Soc. 1993, 115, 9389.). We adopt a Au-S distance of 2.1 Å as the initial parameter.
    • (2002) J. Phys. Chem. B , vol.106 , pp. 2813
    • Wold, D.J.1    Haag, R.2    Rampi, M.A.3    Frisbie, C.D.4
  • 34
    • 0000912529 scopus 로고
    • Wold et al. suggested a value of 2.3 Å for Au-S bond (Wold, D. J.; Haag, R.; Rampi, M. A.; Frisbie, C. D. J. Phys. Chem. B 2002, 106, 2813), and Sellers et al. suggested 2.011 Å for the Au(100)-S distance at a hollow site ( Sellers, H.; Ulman, A.; Shnidman, Y.; Eilers, J. E. J. Am. Chem. Soc. 1993, 115, 9389.). We adopt a Au-S distance of 2.1 Å as the initial parameter.
    • (1993) J. Am. Chem. Soc. , vol.115 , pp. 9389
    • Sellers, H.1    Ulman, A.2    Shnidman, Y.3    Eilers, J.E.4
  • 36
    • 14844347695 scopus 로고    scopus 로고
    • note
    • We use a double ζ+polarization basis set for the dithiolborazine molecule and single ζ basis set for the gold s, p, and d channel.
  • 40
    • 14844361874 scopus 로고    scopus 로고
    • note
    • The changes of coupling intensity can be understood with the following physical picture: the electric field induced by the bias voltage strongly affects the density of states and the orbitals of the molecule near the Fermi level, and this leads to changes of coupling between the molecule and electrodes. Here, the transmission spectra get smaller, which indicates decreasing coupling between the molecule and electrodes.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.