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Volumn 82, Issue 4, 2010, Pages

Atomistic insight into the adsorption site selectivity of stepped Au(111) surfaces

Author keywords

[No Author keywords available]

Indexed keywords


EID: 77956686576     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.82.041408     Document Type: Article
Times cited : (18)

References (32)
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    • (2009) Chimia , vol.63 , pp. 122
    • Treier, M.1    Fasel, R.2
  • 12
    • 77956704999 scopus 로고    scopus 로고
    • Ph.D. thesis, University of Zurich
    • M. Treier, Ph.D. thesis, University of Zurich, 2009.
    • (2009)
    • Treier, M.1
  • 19
    • 77956685858 scopus 로고    scopus 로고
    • We use the Perdew-Burke-Ernzerhof exchange-correlation functional using a Goedecker-Teter-Hutter norm-conserving pseudopotential, with a cutoff of 70 Ry; the wave function is expanded using Gaussian basis functions of the class DZVP (double zeta valence with polarization). A typical slab used for DFT simulations encompasses six Au layers.
    • We use the Perdew-Burke-Ernzerhof exchange-correlation functional using a Goedecker-Teter-Hutter norm-conserving pseudopotential, with a cutoff of 70 Ry; the wave function is expanded using Gaussian basis functions of the class DZVP (double zeta valence with polarization). A typical slab used for DFT simulations encompasses six Au layers.
  • 20
    • 77956676365 scopus 로고    scopus 로고
    • Annealing simulations performed at high temperature, starting from any initial number of reconstructed rows, lead to similar results.
    • Annealing simulations performed at high temperature, starting from any initial number of reconstructed rows, lead to similar results.
  • 28
  • 29
    • 77956671836 scopus 로고    scopus 로고
    • (unpublished).
    • R. Gaspari (unpublished).
    • Gaspari, R.1
  • 31
    • 33847758259 scopus 로고    scopus 로고
    • Vertical bonding distances of PTCDA on Au(1 1 1) and Ag(1 1 1): Relation to the bonding type
    • DOI 10.1016/j.susc.2007.01.020, PII S003960280700043X
    • S. K. M. Henze, O. Bauer, T. L. Lee, M. Sokolowski, and F. S. Tautz, Surf. Sci. 601, 1566 (2007). 10.1016/j.susc.2007.01.020 (Pubitemid 46386155)
    • (2007) Surface Science , vol.601 , Issue.6 , pp. 1566-1573
    • Henze, S.K.M.1    Bauer, O.2    Lee, T.-L.3    Sokolowski, M.4    Tautz, F.S.5
  • 32
    • 33750559983 scopus 로고    scopus 로고
    • Semiempirical GGA-type density functional constructed with a long-range dispersion correction
    • DOI 10.1002/jcc.20495
    • S. Grimme, J. Comput. Chem. 27, 1787 (2006). 10.1002/jcc.20495 (Pubitemid 44672561)
    • (2006) Journal of Computational Chemistry , vol.27 , Issue.15 , pp. 1787-1799
    • Grimme, S.1


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