Permanent staff

Dr. H. Fabio Busnengo	Dr. Alejandra E. Martínez	Dr. Paula N. Abufager	Dr. César A. Ramirez
busnengo@ifir-conicet.gov.ar	martinez@ifir-conicet.gov.ar	abufager@ifir-conciet.gov.ar	ramirez@ifir-coonicet.gov.ar

PhD students

José Gabriel Solano Canchaya	Ariel Lozano	Natalia Batista	Maximiliano Ramos
solano@ifir-conicet.gov.ar	lozano@ifir-conicet.gov.ar	batista@ifir-conciet.gov.ar	ramos@ifir-conicet.gov.ar

Topics of research

We deal with gas-surface interactions and elementary chemical reactions on surfaces: i.e. adsorption of atoms and molecules, molecular rotational excitation and diffraction, diffusion of ad-atoms, Eley-Rideal processes, etc. Our objective is to reach a deep understanding of the key energetic and dynamic factors that govern elementary reactions on surfaces. The main tools we use are molecular dynamics simulations and state-of-the-art electronic structure calculations.

Current activities

• Density Functional Theory (DFT) electronic structure calculations for atoms and molecules interacting with surfaces.
• Accurate representation of multidimensional molecule-surface potential energy surfaces (PES) from DFT calculations.
• Molecular Dynamics simulations of elementary steps of chemical reactions on surfaces.

List of publications

2000

• Representation of the 6D potential energy surface for a diatomic molecule near a solid surface. H.F. Busnengo, A. Salin y W. Dong, J. Chem. Phys. 112 (2000) 7641.
• Six-dimensional classical dynamics of H2 dissociative adsorption on Pd(111). H.F. Busnengo, W. Dong y A. Salin, Chem. Phys. Lett. 320 (2000) 328.

2001

• Role of orientational forces in nonactivated molecular dissociation on a metal surface. H.F. Busnengo, C. Crespos, W. Dong, A. Salin y J.C. Rayez. Phys. Rev. B (Rapid Communication) 63 (2001) 041402.
• Analysis of H2 dissociation dynamics on the Pd(111) surface. C. Crespos, H.F. Busnengo, W. Dong y A. Salin. J. Chem. Phys. 114 (2001) 10954.
• Surface temperature dependence of rotational excitation of H2 scattered from Pd(111). H.F. Busnengo, W. Dong, P. Sautet y A. Salin. Phys. Rev. Lett. 87 (2001) 127601.
• Six-dimensional quantum dynamics of scattering of (v=0,J=0) H2 from Pt(111): comparison to experiment y to classical dynamics results. E. Pijper, M.F. Somers, G.J. Kroes, R.A. Olsen, E.J. Baerends, H.F. Busnengo, A. Salin y D. Lemoine. Chem. Phys. Lett. 347 (2001) 277.

2002

• Constructing accurate potential energy surfaces for a diatomic molecule interacting with a solid surface: H2+Pt(111) y H2+Cu(100). R.A. Olsen, H.F. Busnengo, A. Salin, M.F. Somers, G.J. Kroes y E.J. Baerends. J. Chem. Phys. 116 (2002) 3841.
• Classical dynamics of dissociative adsorption for a non activated system: the role of zero point energy. H.F. Busnengo, C. Crespos, W. Dong, J. C. Rayez y A. Salin.J. Chem. Phys. 116 (2002) 9005.
• Six-dimensional quantum y classical dynamics study of H2(v=0,J=0) scattering from Pd(111). H. F. Busnengo, E. Pijper, M. F. Somers, G. J. Kroes, A. Salin, R. A. Olsen, D. Lemoine y W. Dong. Chem. Phys. Lett. 356 (2002) 515.

2003

• Angular distribution of H2 molecules scattered from the Pd(111) surface. C. Díaz, H.F. Busnengo, F. Martín y A. Salin. J. Chem. Phys. 118 (2003) 2886.
• Role of dynamic trapping in H2 dissociation y reflection on Pd surfaces. M. A. Di Césare, H.F. Busnengo, W. Dong y A. Salin. J. Chem. Phys. 118 (2003) 11226.
• Scattering of atomic nitrogen on W(100). G. Volpilhac, H.F. Busnengo, W. Dong y A. Salin. Surf. Sci. 544 (2003) 329.
• Diffusion of hydrogen atom on Pd(111) surface: Quantum Transtition State wave packet approach. I. Nikitin, W. Dong, H.F. Busnengo y A. Salin. Surf. Sci. 547 (2003) 149.
• Rotational effects in dissociation of H2 on Pd(111): quantum y classical study. H.F. Busnengo, E. Pijper, G-J. Kroes y A. Salin. J. Chem. Phys. 119 (2003) 12553.

2004

• Theoretical analysis of the relation between H2 dissociation y reflection on Pd surfaces. C. Díaz, F. Martín, H.F. Busnengo y A. Salin. J. Chem. Phys. 120 (2004) 321.
• Density functional theory study of H y H2 interacting with NiAl(110). P. Rivière, H.F. Busnengo y F. Martín. J. Chem. Phys. 121 (2004) 751.
• Theoretical y experimental study of the scattering of H2 from Pd(111). C. Díaz, H.F. Busnengo, P. Rivière, F. Martín, A. Salin, P. Nieto y D. Farías. Physica Scripta T110 (2004) 394.
• The dependence of dissociative chemisorption of H2 on Pd(111) on H2 rotation: a six-dimensional dynamics study. R.T. van Willigen, M.F. Somers, H.F. Busnengo y G.J. Kroes. Chem. Phys. Lett. 393 (2004) 166.
• Reactive scattering of H2 from Cu(100): Six-dimensional quantum dynamics results for reaction y scattering obtained with a new accurately fitted potential energy surface.M. F. Somers, R. A. Olsen, H. F. Busnengo, E. J. Baerends y G. J. Kroes. J. Chem. Phys. 121 (2004) 11379.
• Trapping, molecular adsorption y precursors for nonactivated chemisorption. H.F. Busnengo, W. Dong y A. Salin. Phys. Rev. Lett. 93 (2004) 236103.
• In-plane y out-of-plane diffraction of H2 from metal surfaces. D. Farías, C. Díaz, P. Rivière, H.F. Busnengo, P. Nieto, M. F. Somers, G. J. Kroes, A. Salin y F. Martín. Phys. Rev. Lett. 93 (2004) 246104.

2005

• A classical dynamics method for H2 diffraction from metal surfaces. D. Farías, C. Díaz, P. Rivière, H.F. Busnengo, P. Nieto, M. F. Somers, G. J. Kroes, A. Salin y F. Martín. J. Chem. Phys. 122 (2005) 154706.
• Relaxation of hot atoms following H2 dissociation on a Pd(111) surface. N. Pineau, H.F. Busnengo, J.C. Rayez y A. Salin. J. Chem. Phys. 122 (2005) 214705.
• Quantum y classical dynamics of H2 scattering from Pd(111) at off-normal incidence. C. Díaz, M.F. Somers, G.J. Kroes, H.F. Busnengo, A. Salin y F. Martín. Phys. Rev. B 72 (2005) 035401.
• Adsorption y scattering of H2 y D2 by NiAl(110). P. Rivière, H.F. Busnengo y F. Martín. J. Chem. Phys. 123 (2005) 074705.
• Surface temperature effects in dynamic trapping mediated adsorption of light molecules on metal surfaces: H2 on Pd(111) y Pd(110). H.F. Busnengo, M. A. Di Césare, W. Dong y A. Salin. Phys. Rev. B 72 (2005) 125411.

2006

• Why N2 molecules with thermal energy abundantly dissociate on W(100) y not on W(110). M. Alducin, R. Díez Muiño, H.F. Busnengo y A. Salin. Phys. Rev. Lett. 97 (2006) 056102.
• Experimental evidence of dynamic trapping in the scattering of H2 from Pd(110). D. Barredo, G. Laurent, C. Díaz, P. Nieto, H.F. Busnengo, A. Salin, D. Farías y F. Martín. J. Chem. Phys. 125 (2006) 051101.
• Low sticking probability in the nonactivated dissociation of N2 molecules on W(110). M. Alducin, R. Díez Muiño, H.F. Busnengo, y A. Salin. J. Chem. Phys. 125 (2006) 144705.

2007

• Modified Shepard interpolation method applied to trapping mediated adsorption dynamics. P.N. Abufager, C. Crespos & H.F. Busnengo.Phys. Chem. Chem. Phys. 9 (2007) 2258.
• Topical Review: Probing reaction dynamics at metal surfaces with H2 diffraction. D. Farías, H.F. Busnengo & F. Martín. J. Phys. C: Cond. Matt. 19 (2007) 1.
• Dissociative adsorption of N2 on W(110) : theoretical study of the dependence on the incidence angle. M. Alducin, R. Díez Muiño, H.F. Busnengo & A. Salin. Surf. Sci. 601 (2007) 3726.
• Comparative study of H2 adsorption on W(100)-c(2x2)Cu and W(100): surface alloying effects. A.E. Martínez, W. Dong & H.F. Busnengo. App. Surf. Sci. 254 (2007) 82.

2008

• The reaction pathways for HSCH3 adsorption on Au(111) : a Density Functional Theory study. P.G. Lustemerg, M.L. Martiarena, A.E. Martínez & H.F. Busnengo. Langmuir 24 (2008) 3274.
• C. Arasa, H.F. Busnengo, A. Salin & R. Sayós. Surf. Sci. 602 (2008) 975.
• H2 chemisorption on W(100) and W(110) surfaces. H.F. Busnengo & A.E. Martínez. J. Phys. Chem. C 112 (2008) 5579.
• Role of electron-hole pair excitations in the dissociative adsorption of diatomic molecules on metal surfaces. J.I. Juaristi, M. Alducin, R. Díez Muiño, H.F. Busnengo & A. Salin. Phys. Rev. Lett. 100 (2008) 116102.
• Probing exchange-correlation functionals in the dynamics of N2 dissociation on W surfaces. G.A. Bocan, R. Díez Muiño, M. Alducin, H.F. Busnengo & A. Salin. J. Chem. Phys. 128 (2008) 154704.
• H2 reactivity on strained pseudomorphic monolayers of Cu and Pd on Ru(0001). G. Laurent, H.F. Busnengo, P. Rivière & F. Martín. Phys. Rev. B 77 (2008) 193408.
• Dissociative dynamics of spin-triplet and spin-singlet O2 on Ag(100). M. Alducin, H.F. Busnengo & R. Díez Muiño. J. Chem. Phys. 129 (2008) 224702.
• DFT study of dissociative adsorption of Hydrogen Sulfide on Cu(111) and Au(111). P.N. Abufager, P.G. Lustemberg, C. Crespos & H.F. Busnengo. Langmuir 24 (2008) 14022.

2009

• Eley–Rideal reaction dynamics between O atoms on B-cristobalite(100) surface: a new interpolated potential energy surface and classical trajectory study.C. Arasa, V. Morón, H.F. Busnengo & R. Sayós. Surf. Sci.603 (2009) 2742.
• • Adsorption dynamics of H2 on Pd(100) from first principles. Lozano, A. Gross & H.F. Busnengo. Phys. Chem. Chem. Phys. 11 (2009) 5814.
• Theoretical study of dissociative adsorption on strained pseudomorphic monolayers of Cu and Pd deposited onto Ru(0001) substrate. G. Laurent, F. Martín & H.F. Busnengo. Phys. Chem. Chem. Phys. 11 (2009) 7303.
• Comparative dynamical study of the HD and H2 isotopomers interacting with Pd(111) and Cu(110) surfaces. C.A. Ramírez & H.F. Busnengo. Surf. Sci. 603 (2009) 3171-3178.
• Reactive Force-Fields for Surface Chemical Reactions: A Case Study with Hydrogen Dissociation on Pd Surfaces. Y. Xiao, W. Dong & H.F. Busnengo. J. Chem. Phys. (in press).
• Chemically accurate simulation of a prototypical surface reaction: H2 dissociation on Cu(111). C. Díaz, E. Pijper, R.A. Olsen, H.F. Busnengo, D.J. Auerbach & G.J. Kroes. Science 326 (2009) 832.

Collaborations with other groups

• Dr. M.L. Martiarena, División de Colisiones Atómicas, Centro Atómico Bariloche, Argentina.
• Dr. C. Crespos. Institut des Sciences Moléculaires, CNRS-Université de Bordeaux I, Francia.
• Dr. W. Dong. Ecole Normale Supérieure de Lyon, Francia.
• Dr. F. Martín. Departamento de Química, Universidad Autónoma de Madrid, España.
• Dr. D. Farías. Departamento de Física de la Materia Condensada, Universidad Autónoma de Madrid, España.
• Dr. R. Díez Muiño. Donostia International Physics Center, San Sebastián, Spain.
• Dr. R. Sayós. Universidad de Barcelona, España.
• Dr. G. J. Kroes. Leiden Institute of Chemistry, Gorlaeus Laboratories, Leiden, Holanda.
• Dr. A. Gross, University of Ulm, Alemania.
• Dr. K. Reuter, Fritz Haber Institut der MPG, Berlin, Alemania.