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Volumn 67, Issue 8, 2003, Pages

Atomic and electronic structure of (formula presented) nanoparticles

Author keywords

[No Author keywords available]

Indexed keywords


EID: 85038945814     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.67.085410     Document Type: Article
Times cited : (30)

References (46)
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    • H. Topsøe, B. S. Clausen, and F. E. Masooth, (Springer, Berlin, 1996)
    • H. Topsøe, B. S. Clausen, and F. E. Masooth, Hydrotreating Catalysis (Springer, Berlin, 1996).
  • 9
    • 85038889793 scopus 로고    scopus 로고
    • B. Hammer and O. H. Nielsen, in Workshop on Applied Parallel Computing in Physics, Chemistry, Engineering Science (PARA95), edited by J. Wasniewski, 1041 of, (Springer, Berlin, 1995)
    • B. Hammer and O. H. Nielsen, in Workshop on Applied Parallel Computing in Physics, Chemistry, Engineering Science (PARA95), edited by J. Wasniewski, Vol. 1041 of Springer Lecture Notes in Computer Science (Springer, Berlin, 1995).
  • 12
    • 85038945214 scopus 로고    scopus 로고
    • Dacapo pseudopotential code; http://www.fysik.dtu.dk/campos
    • Dacapo pseudopotential code; http://www.fysik.dtu.dk/campos
  • 13
    • 85038969979 scopus 로고    scopus 로고
    • We note that for the calculations on (formula presented) stripes with an underlying Au substrate a cutoff energy of 20 Ry for the KS wave functions is used. The electron density is still expanded in plane waves up to 25 Ry (Ref 46)
    • We note that for the calculations on (formula presented) stripes with an underlying Au substrate a cutoff energy of 20 Ry for the KS wave functions is used. The electron density is still expanded in plane waves up to 25 Ry (Ref. 46).
  • 21
    • 85038957405 scopus 로고    scopus 로고
    • this paper, will refer to a DFT energy unless otherwise explicitly specified
    • In this paper E will refer to a DFT energy unless otherwise explicitly specified.
  • 23
    • 85038926727 scopus 로고    scopus 로고
    • 64th ed., edited by R. C. Weast (Chemical Rubber, Cleveland, 1983)
    • CRC Handbook of Chemistry and Physics, 64th ed., edited by R. C. Weast (Chemical Rubber, Cleveland, 1983).
  • 24
    • 85038970151 scopus 로고    scopus 로고
    • http://webbook.nist.gov/chemistry
    • NIST Chemistry WebBook: NIST Standard Reference Database Number 69; http://webbook.nist.gov/chemistry/.
  • 27
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    • J. V. Lauritsen, S. Helveg, and F. Besenbacher (private communication)
    • J. V. Lauritsen, S. Helveg, and F. Besenbacher (private communication).
  • 37
    • 85038885659 scopus 로고    scopus 로고
    • A. Zangwill, (Cambridge University, Cambridge, England, 1988)
    • A. Zangwill, Physics at Surfaces (Cambridge University, Cambridge, England, 1988).
  • 38
    • 85038911861 scopus 로고    scopus 로고
    • M. V. Bollinger, J. V. Lauritsen, K. W. Jacobsen, J. K. Nørskov, and F. Besenbacher (unpublished)
    • M. V. Bollinger, J. V. Lauritsen, K. W. Jacobsen, J. K. Nørskov, and F. Besenbacher (unpublished).
  • 43
    • 85038961045 scopus 로고    scopus 로고
    • J. V. Lauritsen, M. Nyberg, R. T. Vang, M. V. Bollinger, B. S. Clausen, H. Topsøe, K. W. Jacobsen, J. K. Nørskov, E. Lægsgaard, and F. Besenbacher (unpublished)
    • J. V. Lauritsen, M. Nyberg, R. T. Vang, M. V. Bollinger, B. S. Clausen, H. Topsøe, K. W. Jacobsen, J. K. Nørskov, E. Lægsgaard, and F. Besenbacher (unpublished).
  • 44
    • 85038934214 scopus 로고    scopus 로고
    • Additional calculational details for the (formula presented) triangles: The double grid technique (Ref. is applied where the wave functions consist of plane waves with a maximum kinetic energy of 18 Ry whereas the plane waves of the electron density, as before, have energies up to 25 Ry. The Brillouin-zone integration is performed with the (formula presented) point only
    • Additional calculational details for the (formula presented) triangles: The double grid technique (Ref. 46) is applied where the wave functions consist of plane waves with a maximum kinetic energy of 18 Ry whereas the plane waves of the electron density, as before, have energies up to 25 Ry. The Brillouin-zone integration is performed with the (formula presented) point only.


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