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Volumn 9, Issue 5, 2009, Pages 1770-1774

Transport in state space: Voltage-dependent conductance calculations of benzene-1,4-dithiol

Author keywords

[No Author keywords available]

Indexed keywords

COUPLED-CLUSTER SINGLES AND DOUBLES; DITHIOL; ELECTRONIC STRUCTURE CALCULATIONS; GREEN'S FUNCTION TECHNIQUE; HARTREE-FOCK; HUBBARD; MANY-BODY; MOLECULAR STATE; NON EQUILIBRIUM; STATE SPACE; TRANSPORT CALCULATION; TRANSPORT MECHANISM; VOLTAGE-DEPENDENT CONDUCTANCE;

EID: 66449109398     PISSN: 15306984     EISSN: None     Source Type: Journal    
DOI: 10.1021/nl803635t     Document Type: Article
Times cited : (53)

References (48)
  • 21
    • 66449111655 scopus 로고    scopus 로고
    • Bergfield, J. P.; Stafford, C. A. 2008, arXiv:0803.2756. arXiv.org e-Print archive. http://arxiv.org/abs/0803.2756.
    • Bergfield, J. P.; Stafford, C. A. 2008, arXiv:0803.2756. arXiv.org e-Print archive. http://arxiv.org/abs/0803.2756.
  • 30
    • 4243656226 scopus 로고
    • Newns, D. M. Phys. Rev. 1969, 178, 1123-1135.
    • (1969) Phys. Rev , vol.178 , pp. 1123-1135
    • Newns, D.M.1
  • 33
    • 66449137303 scopus 로고    scopus 로고
    • As a result of memory issues, the ground states were calculated with aug-cc-pVDZ, but excited state energies were calculated with cc-pVDZ and renormalized to their ground state energies
    • As a result of memory issues, the ground states were calculated with aug-cc-pVDZ, but excited state energies were calculated with cc-pVDZ and renormalized to their ground state energies.
  • 36
    • 66449104998 scopus 로고    scopus 로고
    • Werner, H. J. et al. MOLPRO, version 2006.1, a package of ab initio programs; Cardiff, UK, 2006
    • Werner, H. J. et al. MOLPRO, version 2006.1, a package of ab initio programs; Cardiff, UK, 2006.
  • 42
    • 66449111098 scopus 로고    scopus 로고
    • We note that, in ref 45, DFT is used, and two peaks are seen in the conductance. The disagreement with our DFT results could be due to different basis sets
    • We note that, in ref 45, DFT is used, and two peaks are seen in the conductance. The disagreement with our DFT results could be due to different basis sets.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.