Publications from the Jónsson group, arranged by topic:

Surfaces of Solids

S. Gudmundsdóttir, E. Skúlason, K.J. Weststrate, L. Juurlink and H. Jónsson, Phys. Chem. Chem. Phys. 15, 6323 (2013), (article in pdf format).

'Reentrant mechanism for associative desorption: H2/Pt(110)-(1x2)', S. Gudmundsdóttir, E. Skúlason and H. Jónsson, Phys. Rev. Letters 108, 156101 (2012), (article in pdf format).

'A theoretical evaluation of possible transition metal electro-catalysts for N2 reduction', E. Skúlason, T. Bligaard, S. Gudmundsdóttir, F. Studt, J. Rossmeisl, F. Abild-Pedersen, T. Vegge, H. Jónsson and J.K. Nørskov, Phys. Chem. Chem. Phys. 14, 1235 (2012), (article in pdf format).

'Solar hydrogen production with semiconductor metal oxides: New directions in experiment and theory', Á. Valdés, J. Brillet, M. Grätzel, H. Gudmundsdóttir, H.A. Hansen, H. Jónsson, P. Klüpfel, G.-J. Kroes, F. Le Formal, I.C. Man, R.S. Martins, J.K. Nørskov, J. Rossmeisl, K. Sivula, A. Vojvodic and M. Zäch, Phys. Chem. Chem. Phys. 14, 49 (2012), (article in pdf format).

'Adsorption of water monomer and clusters on platinum(111) terrace and related steps and kinks II. Surface diffusion', L. Árnadóttir, E. M. Stuve and H. Jónsson, Surface Science 606, 233 (2012), (article in pdf format).

H. Jónsson, 'Simulation of Surface Processes', Proceedings of the National Academy of Sciences 108, 944 (2011), (article in pdf format).

E. Skúlason, V. Tripkovic, M. E. Björketum, S. Guðmundsdóttir, G. Karlberg, J. Rossmeisl, T. Bligaard, H. Jónsson and J. K. Nørskov, `Modeling the electrochemical hydrogen oxidation and evolution reactions on the basis of density functional theory calculations', J. Phys. Chem. C 114, 18182 (2010), (article in pdf format).

L. Árnadóttir, E. Stuve and H. Jónsson, `Adsorption of water monomer and clusters on platinum(111) terrace and related steps and kinks I. Configurations, energies, and hydrogen bonding', Surface Science 604, 1978 (2010), (article in pdf format).

E. Skúlason, G. S. Karlberg, J. Rossmeisl, T. Bligaard, J. Greeley, H. Jónsson and J. K. Nørskov, `Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode', Physical Chemistry Chemical Physics, 9, 3241 (2007). (article in pdf format and supplementary material format).

L. Xu, C. T. Campbell, H. Jónsson and G. Henkelman, `Kinetic Monte Carlo simulations of Pd deposition and island growth in MgO(100)', Surf. Sci. 601, 3133 (2007). (article in pdf format).

A. Hellman, et al. (summary of EC network), 'Predicting Catalysis: Understanding ammonia synthesis from first-principles calculations', J. Phys. Chem. B, 110, 17719 (2006). (article in pdf format).

L. Xu, G. Henkelman, C. T. Campbell and H. Jónsson, `Pd diffusion on MgO(100): the role of defects and small cluster mobility', Surf. Sci., vol. 600, p. 1351 (2006). (article in pdf format).

G. Henkelman, A. Arnaldsson and H. Jónsson, `Theoretical calculations of CH4 and H2 associative desorption from Ni(111): could subsurface hydrogen play an important role?', J. Chem. Phys., vol. 124, p. 044706 (2006). (article in pdf format).

E. R. Batista, P. Ayotte, A. Bilic, B. D. Kay and H. Jónsson, `What Determines the Sticking Probability of Water Molecules on Ice?', Phys. Rev. Letters, vol. 95, 223201 (2005). (article in pdf format).

L. Xu, G. Henkelman, C. T. Campbell and H. Jónsson, `Small Pd clusters, up to the tetramer at least, are highly mobile on the MgO(100) surface', Phys. Rev. Letters, vol 95, page 146103 (2005). (abstract, article in pdf format).

J. K. Norskov, J. Rossmeisl, A. Logadóttir, L. Lindqvist, J. R. Kitchin, T. Bligaard and H. Jónsson, `Origin of the overpotential for oxygen reduction at a fuel-cell cathode', J. Phys. Chem. B vol. 108, p. 17886 (2004). (article in pdf format).

G. Henkelman and H. Jónsson, `Multiple time scale simulations of metal crystal growth reveal importance of multi-atom surface processes', Phys. Rev. Letters, Vol. 90, p. 116101 (2003). (abstract, article in pdf format).

G. Henkelman and H. Jónsson, `Long time scale simulations of Al(100) crystal growth', in "Atomistic Aspects of Epitaxial Growth", M. Kotrla et al. (eds.), page 63 (Kluwer, Netherlands, 2002). (abstract)

E. Batista and H. Jónsson, `Diffusion and Island Formation on the Ice Ih Basal Plane Surface', Computational Materials Science, vol. 20, page 325 (2001) (abstract, and article in pdf format)

G. Henkelman and H. Jónsson, `Theoretical calculations of dissociative adsorption of methane on an Ir(111) surface', Physical Review Letters Vol. 86, p. 664 (2001). (abstract, article in pdf format)

J. Song, R. vanGinhoven, L. R. Corrales, and H. Jónsson, `Self-trapped Excitons at the Quartz(0001) Surface', Faraday Discuss. vol. 117, p. 303 (2000). (abstract, pdf file with article, pdf file with discussions)

H. Jónsson, `Theoretical Studies of Atomic Scale Processes Relevant to Crystal Growth', Annual Review of Physical Chemistry, 51, 623 (2000). (abstract, article in pdf format )

B.P. Uberuaga, M. Leskovar, A. P. Smith, H. Jónsson, and M. Olmstead `Diffusion of Ge below the Si(100) surface: Theory and Experiment', Physical Review Letters, vol. 84, p. 2441 (2000). (abstract, a article in pdf format)

Mads R. Sorensen, Karsten W. Jacobsen, and Hannes Jónsson, `Thermal Diffusion Processes in Metal Tip-Surface Interactions: Contact Formation and Adatom Mobility', Physical Review Letters, vol. 77, p. 5067 (1996). (abstract, article in pdf format)

A.P.Smith and H. Jónsson, `Early Stages of Island Formation During Deposition of Si on Si(100)', Physical Review Letters, vol. 77, p. 1326 (1996). (abstract, article in pdf format)

B.S. Swartzentruber, A.P.Smith, and H. Jónsson, `Experimental and theoretical study of the rotation rate of Si ad-dimers on the Si(100) surface', Physical Review Letters, vol. 77, p. 2518 (1996). (abstract, article in pdf format)

P. Bedrossian, A. Smith and H. Jónsson, `Silicon Adatom Binding on Si(100)', Mat. Res. Soc. Symp. Proc., vol. 389, p. 35 (1995). (abstract)

H. Yan, A. Smith and H. Jónsson, `Electronic and Atomic Sctructure of beta-SiC(100) Surfaces', Surf. Sci., vol. 330, p. 265 (1995). (abstract, article in pdf format)

M. Villarba and H. Jónsson, `Atomic Exchange Processes in Sputter Deposition of Pt on Pt(111)', Surface Science, vol. 324, p. 35 (1995). (abstract, article in pdf format)

A. Smith, J. Wiggs, H. Jónsson, H. Yan, L.R. Corrales, P. Nachtigall, K. Jordan, `Si adatom binding and diffusion on the Si(100) surface: Comparison of ab initio, semi-empirical and empirical potential results.' Journal of Chemical Physics, vol. 102, p. 1044 (1995). (abstract, article in pdf format)

G. Mills, H. Jónsson and G. K. Schenter, `Reversible Work Based Transition State Theory: Application to H2 Dissociative Adsorption', Surface Science, vol. 324, p. 305 (1995). (abstract, article in pdf format)

M. Villarba and H. Jónsson, `Diffusion Mechanisms Relevant to Metal Crystal Growth: Pt/Pt(111) ', Surface Science, vol. 317, p. 15 (1994). (abstract, article in pdf format)

H. Yan, X. Hu, and H. Jónsson, `Atomic Structure of beta-SiC(100) Surfaces: A Study Using the Tersoff Potential', Surface Science, vol. 316, p. 181 (1994). (abstract, article in pdf format)

G. Mills and H. Jónsson, `Quantum and Thermal Effects in H2 Dissociative Adsorption: Evaluation of Free Energy Barriers in Multidimensional Quantum Systems', Physical Review Letters, vol. 72, p. 1124 (1994). (abstract, article in pdf format)

M. Villarba and H. Jónsson, `Low Temperature Homoepitaxial Growth of Pt(111) in Simulated Vapor Deposition', Phys. Rev. B vol. 49, p. 2208 (1994). (abstract, article in pdf format)

R. A. Aziz, U. Buck, H. Jónsson, J.C. Ruiz-Suáres, B. Schmidt, G. Scoles, M. J. Slaman and J. Xu, 'Two and three-body forces in the interaction of He Atoms with Xe overlayers adsorbed on (0001) Graphite', Journal of Chemical Physics, 91 6477 (1989).

G. Elliott, H. Jónsson D.R. Miller, 'He Atom Scattering from a W(001) Surface', J. Vac. Sci. Technol. A5 (4), 790 (1987).

H. Jónsson and J.H. Weare, 'He Atom Scattering from the Graphite (0001) Surface: Diffraction Peaks and Resonance Splittings,' J. Chem. Phys. 86, 3711 (1987).

H. Jónsson, J.H. Weare, T.H. Ellis and G. Scoles, 'Hydrogen Atom Scattering from Physisorbed Overlayers. II. A Different Kind of Resonance Splitting', Surf. Sci. 180, 353 (1987).

H. Jónsson and J. H. Weare, 'Low energy He atom scattering from Ag(110) and Ag(111): Is there an effective two-body potential?', Surf. Sci. 181, 495 (1987).

J. C. Ruiz, G. Scoles and H. Jónsson, 'On the laterally averaged interaction potential beween He atoms and the (0001) surface of graphite', Chemical Physics Letters 129, 139 (1986).

H. Jónsson and J. H. Weare, 'Many-body corrections to the intermolecular interaction probed with atom-surface scattering', Physical Review Letters 57, 412 (1986).

G. Elliott, H. Jónsson, D. Miller and J. H. Weare, 'Comparison of theory and experi- ment for scattering of He from CO adsorbed on Au(111) at low coverage', Journal of Vacuum Science and Technology A 3, 1665 (1985).

H. Jónsson and J. H. Weare, 'Elastic scattering of light atoms from physisorbed over- layers: What are the non-additive many-body corrections?', Faraday Discuss. Chem. Soc. 80, 29 (1985).

T.H. Ellis, G. Scoles, U. Valbusa, H. Jónsson and J. H. Weare, 'Hydrogen Atom Scattering from Physisorbed Overlayers. I. Diffraction', Surf. Sci. 155, 499 (1985).

H. Jónsson, J. H. Weare, T. H. Ellis, G. Scoles and U. Valbusa, 'Atom scattering as a quantitative surface probe - noble gas monolayer and bilayer adsorbed on graphite', Phys. Rev. B 30, 4203 (1984).

H. Jónsson, J. H. Weare and A. C. Levi, 'Light-atom scattering from adsorbates at low coverage', Surf. Sci. 148, 126 (1984).

H. Jónsson, J. H. Weare and A. C. Levi, 'Structure and molecular properties of adsor- bates at low coverage: Light-atom scattering from adsorbed Xe and CO', Phys. Rev. B 30, 2241 (1984).

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