메뉴 건너뛰기




Volumn 94, Issue 3, 2005, Pages

Conduction mechanism in a molecular hydrogen contact

Author keywords

[No Author keywords available]

Indexed keywords

CONDUCTANCE CHANNELS; KOHN-SHAM POTENTIAL; QUANTUM UNITS; WANNIER FUNCTION (WF) ANALYSIS;

EID: 18144395825     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.94.036807     Document Type: Article
Times cited : (73)

References (30)
  • 11
    • 18144407491 scopus 로고    scopus 로고
    • note
    • The surface is modeled as a slab with a thickness of four atomic layers and the supercell contains 3 × 3 atoms in the surface plane. Both the Pt pyramids and the H atoms have been relaxed using a plane wave DFT code [12] to obtain the most stable contact geometry. We use an energy cutoff of 25 Ry for the plane wave expansion and describe the ion cores by ultrasoft pseudopotentials [13]. To treat exchange and correlation we use the PW91 functional [14]. The Brillouin zone is sampled by a single k point along the contact axis (z axis) and 4 × 4 k points in the transverse plane.
  • 12
    • 4644265529 scopus 로고    scopus 로고
    • B. Hammer, L. B. Hansen, and J. K. Nørskov, Phys. Rev. B 59, 7413 (1999); S. R. Bahn and K. W. Jacobsen, Comput. Sci. Eng. 4, No. 3, 56 (2002); The DACAPO code can be downloaded at http://www.fysik.dtu.dk/campos.
    • (1999) Phys. Rev. B , vol.59 , pp. 7413
    • Hammer, B.1    Hansen, L.B.2    Nørskov, J.K.3
  • 13
    • 0036572216 scopus 로고    scopus 로고
    • B. Hammer, L. B. Hansen, and J. K. Nørskov, Phys. Rev. B 59, 7413 (1999); S. R. Bahn and K. W. Jacobsen, Comput. Sci. Eng. 4, No. 3, 56 (2002); The DACAPO code can be downloaded at http://www.fysik.dtu.dk/campos.
    • (2002) Comput. Sci. Eng. , vol.4 , Issue.3 , pp. 56
    • Bahn, S.R.1    Jacobsen, K.W.2
  • 14
    • 4644265529 scopus 로고    scopus 로고
    • B. Hammer, L. B. Hansen, and J. K. Nørskov, Phys. Rev. B 59, 7413 (1999); S. R. Bahn and K. W. Jacobsen, Comput. Sci. Eng. 4, No. 3, 56 (2002); The DACAPO code can be downloaded at http://www.fysik.dtu.dk/campos.
  • 22
    • 18144410045 scopus 로고    scopus 로고
    • D. Djukic and J. M. van Ruitenbeek (private communication)
    • D. Djukic and J. M. van Ruitenbeek (private communication).
  • 24
    • 18144389667 scopus 로고    scopus 로고
    • K. S. Thygesen and K. W. Jacobsen (to be published)
    • K. S. Thygesen and K. W. Jacobsen (to be published).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.