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  • 1.
    Elgammal, Karim
    et al.
    Department of Applied Physics, School of Engineering Sciences, KTH Royal Institute of Technology, Kista, Sweden; SeRC (Swedish e-Science Research Center), KTH Royal Institute of Technology, Stockholm, Sweden.
    Hugosson, Håkan Wilhelm
    University of Gävle, Faculty of Engineering and Sustainable Development, Department of Electronics, Mathematics and Natural Sciences, Physics.
    Smith, Anderson D.
    Department of Integrated Devices and Circuits, School of Information and Communication Technology, KTH Royal Institute of Technology, Kista, Sweden; Department of Microtechnology and Nanoscience, Electronics Materials Systems Laboratory, Chalmers Institute of Technology, Gothenburg, Sweden.
    Råsander, Mikael
    Department of Materials, Imperial College London, London, United Kingdom.
    Bergqvist, Lars
    Department of Applied Physics, School of Engineering Sciences, KTH Royal Institute of Technology, Kista, Sweden; SeRC (Swedish e-Science Research Center), KTH Royal Institute of Technology, Stockholm, Sweden.
    Delin, Anna
    Department of Applied Physics, School of Engineering Sciences, KTH Royal Institute of Technology, Kista, Sweden; SeRC (Swedish e-Science Research Center), KTH Royal Institute of Technology, Stockholm, Sweden; Department of Physics and Astronomy, Materials Theory Division, Uppsala University, Uppsala, Sweden.
    Density functional calculations of graphene-based humidity and carbon dioxide sensors: effect of silica and sapphire substrates2017In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 663, p. 23-30Article in journal (Refereed)
    Abstract [en]

    We present dispersion-corrected density functional calculations of water and carbon dioxide molecules adsorption on graphene residing on silica and sapphire substrates. The equilibrium positions and bonding distances for the molecules are determined. Water is found to prefer the hollow site in the center of the graphene hexagon, whereas carbon dioxide prefers sites bridging carbon-carbon bonds as well as sites directly on top of carbon atoms. The energy differences between different sites are however minute – typically just a few tenths of a millielectronvolt. Overall, the molecule-graphene bonding distances are found to be in the range 3.1–3.3 Å. The carbon dioxide binding energy to graphene is found to be almost twice that of the water binding energy (around 0.17 eV compared to around 0.09 eV). The present results compare well with previous calculations, where available. Using charge density differences, we also qualitatively illustrate the effect of the different substrates and molecules on the electronic structure of the graphene sheet.

  • 2.
    Hugosson, Håkan Wilhelm
    et al.
    Department of Physics, Uppsala University; Department of Materials Science and Engineering, Royal Institute of Technology.
    Eriksson, O.
    Department of Physics, Uppsala University.
    Jansson, U.
    Ångström Laboratory, Uppsala University.
    Abrikosov, I.A.
    Department of Physics and Measurement Technology, Linköping University.
    Surface segregation of transition metal impurities on the TiC(100) surface2005In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 585, no 1-2, p. 101-107Article in journal (Refereed)
    Abstract [en]

    The segregation energies of 3d (Sc–Cu), 4d (Y–Ag) and 5d (La–Au) transition metal impurities on the (1 0 0) surface of TiC have been obtained using first-principles electronic structure calculations. The results are in agreement with available experimental data and show that the difference in atomic size between the impurity and host species, as well as the difference in surface energies determines if the impurity will segregate towards the surface or not. The results indicate that the difference in size is the dominant factor for the trends in segregation of transition metal impurities towards the (1 0 0) surface of TiC.

  • 3.
    Hugosson, Håkan Wilhelm
    et al.
    Department of Physics, Uppsala University; Department of Materials Science and Engineering, Royal Institute of Technology.
    Eriksson, O.
    Department of Physics, Uppsala University.
    Jansson, U.
    Department of Materials Chemistry, Uppsala University.
    Ruban, A.V.
    Center for Atomic-Scale Materials Physics and Department of Physics, Technical University of Denmar.
    Souvatzis, P.
    Department of Physics, Uppsala University.
    Abrikosov, I.A.
    Department of Physics, Uppsala University; Department of Physics and Measurements Technology, Linköping University.
    Surface energies and work functions of the transition metal carbides2004In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 557, no 1-3, p. 243-254Article in journal (Refereed)
    Abstract [en]

    We have performed an ab initio study of the surface energies, surface electronic structures and work functions for the (1 0 0) surface of the, existent and hypothetical, cubic 3d (Sc–Cu), 4d (Zr–Ag) and 5d (La–Au) transition metal carbides. The calculated surface energies have been compared to predictions using a so-called bond-cutting model and a model based on the so-called bonding energies. The absolute values and rough trends of the surface energies are fairly well predicted within the simple bond-cutting model, as compared to fully self-consistent calculations, while both trends and absolute values are well reproduced within the bonding energy model. The electronic structure (densities of states) of the transition metal carbides at the surface and in the bulk have been calculated. The trends are discussed in relation to the behavior of the surface energy and the work function across the series.

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