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Volumn 68, Issue 23, 2003, Pages

Current rectification by simple molecular quantum dots: An ab initio study

Author keywords

[No Author keywords available]

Indexed keywords

ALKANE DERIVATIVE; NAPHTHALENE DERIVATIVE;

EID: 0842300325     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.68.235305     Document Type: Article
Times cited : (49)

References (27)
  • 17
    • 85038977585 scopus 로고    scopus 로고
    • Molecular coordinates are initially relaxed using the GAUSSIAN98 program (Ref. 17), in the absence of the Au electrodes. No further relaxation occurs and transport calculations proceed assuming a static conformation of the electrode-molecule-electrode system
    • Molecular coordinates are initially relaxed using the GAUSSIAN98 program (Ref. 17), in the absence of the Au electrodes. No further relaxation occurs and transport calculations proceed assuming a static conformation of the electrode-molecule-electrode system.
  • 18
    • 85038996860 scopus 로고    scopus 로고
    • GAUSSIAN98, Revision A.9 (Gaussian Inc., Pittsburgh, PA
    • M.J. Frisch et al., GAUSSIAN98, Revision A.9 (Gaussian Inc., Pittsburgh, PA, 1998).
    • (1998)
    • Frisch, M.J.1
  • 25
    • 85039030866 scopus 로고    scopus 로고
    • In our calculations, the “molecule” HOMO and LUMO states for an open system are determined by extracting the molecular subset of our self-consistent Hamiltonian matrix and diagonalizing this to obtain the “interacting” molecule energy levels, accounting for the presence of atomic electrodes and any externally applied bias or gate potentials, see Ref. 24
    • In our calculations, the “molecule” HOMO and LUMO states for an open system are determined by extracting the molecular subset of our self-consistent Hamiltonian matrix and diagonalizing this to obtain the “interacting” molecule energy levels, accounting for the presence of atomic electrodes and any externally applied bias or gate potentials, see Ref. 24.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.