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Volumn 11, Issue 5, 2011, Pages 1988-1992

Environmental control of single-molecule junction transport

Author keywords

phenylenediamine; density functional theory; Metal organic interface; single molecule conductance; solvent effects; tunnel coupling

Indexed keywords

METAL-ORGANIC INTERFACE; PHENYLENEDIAMINES; SINGLE-MOLECULE; SOLVENT EFFECTS; TUNNEL COUPLING;

EID: 79955899950     PISSN: 15306984     EISSN: 15306992     Source Type: Journal    
DOI: 10.1021/nl200324e     Document Type: Article
Times cited : (105)

References (31)
  • 3
  • 13
    • 0042322640 scopus 로고    scopus 로고
    • Xu, B. Q.; Tao, N. J. J. Science 2003, 301 (5637) 1221-1223
    • (2003) Science , vol.301 , Issue.5637 , pp. 1221-1223
    • Xu, B.Q.1    Tao, N.J.J.2
  • 15
    • 79955920395 scopus 로고    scopus 로고
    • The list of solvents used is as follows: 1, chlorobenzene; 2, 1,2,4-trichlorobenzene; 3, 1,2-dichlorobenzene; 4, 1-chloronaphthalene; 5, ethyl benzoate; 6, 1,3-dibromobenzene; 7, dimethyl sulfoxide; 8, bromobenzene; 9, tetra(ethylene glycol) dimethyl ether; 10, 1,2-dibromobenzene; 11, 1-bromonaphthalene; 12, iodobenzene; 13, 4-bromoanisole.
    • The list of solvents used is as follows: 1, chlorobenzene; 2, 1,2,4-trichlorobenzene; 3, 1,2-dichlorobenzene; 4, 1-chloronaphthalene; 5, ethyl benzoate; 6, 1,3-dibromobenzene; 7, dimethyl sulfoxide; 8, bromobenzene; 9, tetra(ethylene glycol) dimethyl ether; 10, 1,2-dibromobenzene; 11, 1-bromonaphthalene; 12, iodobenzene; 13, 4-bromoanisole.
  • 21
    • 79955892951 scopus 로고    scopus 로고
    • The PDOS of the entire surface-bound molecule has non-HOMO features near the HOMO; by considering only the N nearest to Au, we remove contributions to the DOS from molecular orbitals in this energy range that do not add to the transmission.
    • The PDOS of the entire surface-bound molecule has non-HOMO features near the HOMO; by considering only the N nearest to Au, we remove contributions to the DOS from molecular orbitals in this energy range that do not add to the transmission.
  • 28
    • 79955906195 scopus 로고    scopus 로고
    • We see that the width of the N-projected HOMO DOS (not shown) increases (decreases) slightly with increasing (decreasing) bond angle, which increases (decreases) the amount of charge transfer in the bond.
    • We see that the width of the N-projected HOMO DOS (not shown) increases (decreases) slightly with increasing (decreasing) bond angle, which increases (decreases) the amount of charge transfer in the bond.
  • 29
    • 79955925619 scopus 로고    scopus 로고
    • All binding energies are computed per unit cell. The N-Au bond lengths change by less than 1% among the two-molecule systems studied, indicating that the BDA binding energy is not affected significantly by solvent replacing a BDA.
    • All binding energies are computed per unit cell. The N-Au bond lengths change by less than 1% among the two-molecule systems studied, indicating that the BDA binding energy is not affected significantly by solvent replacing a BDA.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.