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Volumn 130, Issue 1, 2008, Pages 318-326

Charge transport in single Au | alkanedithiol | Au junctions: Coordination geometries and conformational degrees of freedom

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; CONFORMATIONS; QUANTUM CHEMISTRY; STATISTICAL METHODS; SULFUR COMPOUNDS;

EID: 38349173610     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0762386     Document Type: Article
Times cited : (485)

References (78)
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    • Wan, W. Y.; Lee, T.; Reed, M. A. Phys. Rev. B 2003, 68, 0354161.
    • Wan, W. Y.; Lee, T.; Reed, M. A. Phys. Rev. B 2003, 68, 0354161.
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    • Chem. Phys. Lett. 1995, 242, 652-660.
    • (1995) Phys. Lett , vol.242 , pp. 652-660
    • Chem1
  • 54
    • 38349167960 scopus 로고    scopus 로고
    • As shown in ref 50, in case of sulfur bound to a plane Au(111) surface, the hollow site is the most stable one, the bridge geometry corresponds to a local minimum of free-energy, while the atop position is, in fact, unstable. However, in the case of a corrugated surface, near the edges, the bridge geometry is the most preferable one, the atop position remains at a local minimum in energy, and the hollow site is unstable. Thus, it is worth considering all three cases. Note that even in flat-surface experiments essentially no surface reconstruction, sulfur does not usually bind to hollow sites but rather prefers binding to Au adatoms, as has been shown in ref 36
    • As shown in ref 50, in case of sulfur bound to a plane Au(111) surface, the hollow site is the most stable one, the "bridge" geometry corresponds to a local minimum of free-energy, while the "atop" position is, in fact, unstable. However, in the case of a corrugated surface, near the edges, the "bridge" geometry is the most preferable one, the "atop" position remains at a local minimum in energy, and the hollow site is unstable. Thus, it is worth considering all three cases. Note that even in flat-surface experiments (essentially no surface reconstruction), sulfur does not usually bind to hollow sites but rather prefers binding to Au adatoms, as has been shown in ref 36.
  • 56
    • 38349170504 scopus 로고    scopus 로고
    • Evers, F.; Arnold, A. cond-mat/0611401.
    • (a) Evers, F.; Arnold, A. cond-mat/0611401.
  • 58
    • 38349104666 scopus 로고    scopus 로고
    • We describe the interaction between the extended molecule and the rest of semi-infinite electrodes via an efficient approximation for the self-energy, represented by a local leakage function, Σ(r,r′) ≈ iηδ(r, r′, please, see ref 51 for details, To improve convergence with the number of Au contact atoms, we use chaotic contact cavities produced by adding few adatoms to otherwise symmetric Au pyramids. Then the value of the level broadening η can be varied by one order of magnitude around ∼0.1 Hartree in the present case, leaving the results for the transmission unchanged within a few percent
    • We describe the interaction between the "extended molecule" and the rest of semi-infinite electrodes via an efficient approximation for the self-energy, represented by a local leakage function, Σ(r,r′) ≈ iηδ(r - r′) (please, see ref 51 for details). To improve convergence with the number of Au contact atoms, we use chaotic contact cavities produced by adding few adatoms to otherwise symmetric Au pyramids. Then the value of the level broadening η can be varied by one order of magnitude (around ∼0.1 Hartree in the present case), leaving the results for the transmission unchanged within a few percent.
  • 63
    • 38349118132 scopus 로고    scopus 로고
    • We also checked the hollow-hollow configuration, even though it is not likely to be realized experimentally, see refs 36, 49. We found that the conductance was only a factor of ∼2 larger than the atop-atop configuration, which is caused by the increased sulfur-Au bond length.
    • We also checked the hollow-hollow configuration, even though it is not likely to be realized experimentally, see refs 36, 49. We found that the conductance was only a factor of ∼2 larger than the atop-atop configuration, which is caused by the increased sulfur-Au bond length.
  • 65
    • 38349169927 scopus 로고    scopus 로고
    • See Supporting Information
    • See Supporting Information.
  • 78
    • 38349190903 scopus 로고    scopus 로고
    • Schmitteckert, P.; Evers, F. arXiv:0706.4253, preprint 2007.
    • (b) Schmitteckert, P.; Evers, F. arXiv:0706.4253, preprint 2007.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.