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Träfflista för sökning "WFRF:(Langreth David C.) srt2:(2011)"

Search: WFRF:(Langreth David C.) > (2011)

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1.
  • Berland, Kristian, 1983, et al. (author)
  • A van der Waals density functional study of adenine on graphene: Single-molecular adsorption and overlayer binding
  • 2011
  • In: Journal of Physics Condensed Matter. - : IOP Publishing. - 0953-8984 .- 1361-648X. ; 23, s. 135001-
  • Journal article (peer-reviewed)abstract
    • The adsorption of an adenine molecule on graphene is studied using a first-principles van der Waals functional, vdW-DF (Dion et al 2004 Phys. Rev. Lett. 92 246401). The cohesive energy of an ordered adenine overlayer is also estimated. For the adsorption of a single molecule, we determine the optimal binding configuration and adsorption energy by translating and rotating the molecule. The adsorption energy for a single molecule of adenine is found to be 711 meV, which is close to the calculated adsorption energy of the similarly sized naphthalene. On the basis of the single-molecular binding configuration, we estimate the cohesive energy of a two-dimensional ordered overlayer. We find a significantly stronger binding energy for the ordered overlayer than for single-molecule adsorption.
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2.
  • Lee, Kuyho, et al. (author)
  • Evaluation of a density functional with account of van der Waals forces using experimental data of H2 physisorption on Cu(111)
  • 2011
  • In: Physical Review B. - 1098-0121. ; 84, s. 193408-
  • Journal article (peer-reviewed)abstract
    • Detailed experimental data for physisorption potential-energy curves of H2 on low-indexed faces of Cu challenge theory. Recently, density-functional theory has been developed to also account for nonlocal correlation effects, including van der Waals forces. We show that one functional, denoted vdW-DF2, gives a potential-energy curve promisingly close to the experiment-derived physisorption-energy curve. The comparison also gives indications for further improvements of the functionals.
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