메뉴 건너뛰기




Volumn 111, Issue 40, 2007, Pages 14893-14902

Charge transport in conjugated aromatic molecular junctions: Molecular conjugation and molecule-electrode coupling

Author keywords

[No Author keywords available]

Indexed keywords

CONDUCTANCE CALCULATIONS; ELECTRONIC STRUCTURE CALCULATIONS; MOLECULAR CONJUGATION;

EID: 35548968881     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp0795309     Document Type: Article
Times cited : (103)

References (135)
  • 54
    • 38949161971 scopus 로고    scopus 로고
    • Weiss, P. S. Science 2004, 303, 1136.
    • (2004) Science , vol.303 , pp. 1136
    • Weiss, P.S.1
  • 65
    • 20144382034 scopus 로고    scopus 로고
    • Cuniberti, G, Fagas, G, Richter, K, Eds, Springer: New York
    • Introducing Molecular Electronics; Cuniberti, G., Fagas, G., Richter, K., Eds.; Springer: New York, 2005.
    • (2005) Introducing Molecular Electronics
  • 67
    • 84858354910 scopus 로고    scopus 로고
    • This is qualitatively correct only, since E and H do not generally commute, so that they are not diagonalized simultaneously. However, for this coherent transport regime, Γ is so large that eq 2 holds
    • This is qualitatively correct only, since E and H do not generally commute, so that they are not diagonalized simultaneously. However, for this coherent transport regime, Γ is so large that eq 2 holds.
  • 82
    • 35549009960 scopus 로고    scopus 로고
    • See Transiesta-C manual for details: http://www.atomistix.com/manuals/ TranSIESTA-C-Linux.pdf. See supporting information for jusification of this number and geometry of Au atoms, as well as the basis set on Au.
    • See Transiesta-C manual for details: http://www.atomistix.com/manuals/ TranSIESTA-C-Linux.pdf. See supporting information for jusification of this number and geometry of Au atoms, as well as the basis set on Au.
  • 85
    • 35548958454 scopus 로고    scopus 로고
    • Gaussian, Inc, Wallingford, CT
    • Pople, J. A. et al. Gaussian 03, Revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
    • (2004) Gaussian 03, Revision , Issue.C.02
    • Pople, J.A.1
  • 96
    • 0038218396 scopus 로고    scopus 로고
    • Chen, H.; Lu, J. Q.; Wu, J.; Note, R.; Mizuseki, H.; Kawazoe, Y. Phys. Rev. B 2003, 67, 113408.
    • Chen, H.; Lu, J. Q.; Wu, J.; Note, R.; Mizuseki, H.; Kawazoe, Y. Phys. Rev. B 2003, 67, 113408.
  • 122
    • 84858354908 scopus 로고    scopus 로고
    • The phenyl-based systems reported earlier (ref 38) are poly-Ph methanethiols. They have a thiolated benzylic group in one end of the molecule and phenylic hydrogen in the other end; therefore, their intrinsic structure is very different and they are considerably less conductive than the dithiolated poly-Ph studied here. The fact that they have similar β values to the one we obtain in the current study suggests that the decay factor β is mostly dependent on the core structure of the molecules rather than on the end groups, the interface geometry, or the degree of orbital overlap between the end groups and the backbone of the molecule.
    • The phenyl-based systems reported earlier (ref 38) are poly-Ph methanethiols. They have a thiolated benzylic group in one end of the molecule and phenylic hydrogen in the other end; therefore, their intrinsic structure is very different and they are considerably less conductive than the dithiolated poly-Ph studied here. The fact that they have similar β values to the one we obtain in the current study suggests that the decay factor β is mostly dependent on the core structure of the molecules rather than on the end groups, the interface geometry, or the degree of orbital overlap between the end groups and the backbone of the molecule.
  • 123
    • 35549000760 scopus 로고    scopus 로고
    • This is clear from Figure 7, for V > 0.4 V
    • This is clear from Figure 7, for V > 0.4 V.
  • 129
    • 35548990796 scopus 로고    scopus 로고
    • Our analysis in terms of MOs and G∧eff2 is qualitative rather than quantitative. Other important factors (such as the inclusion of more energy levels in G and the self-energy broadening which is not taken here into account) can alter the results in different situations. However, our qualitative treatment of the problem is convenient and straightforward as long as one knows its limitations
    • 2 is qualitative rather than quantitative. Other important factors (such as the inclusion of more energy levels in G and the self-energy broadening which is not taken here into account) can alter the results in different situations. However, our qualitative treatment of the problem is convenient and straightforward as long as one knows its limitations.
  • 130
  • 133
    • 35549008625 scopus 로고    scopus 로고
    • Although use of DFT methods within the NEGF scheme is not yet a very well justified procedure, we believe that the effects calculated here are robust and will hold even if a better justified level of electronic structure modeling were to be used
    • Although use of DFT methods within the NEGF scheme is not yet a very well justified procedure, we believe that the effects calculated here are robust and will hold even if a better justified level of electronic structure modeling were to be used.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.