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  1. No Access

    Article

    Global minima for free \(\mathsf{Pt_{N}}\) clusters ( \(\mathsf{N = 22{-}56}\) ): a comparison between the searches with a molecular dynamics approach and a basin-hop** algorithm

    Using molecular dynamics and thermal quenching simulation techniques, and the basin-hop** Monte Carlo algorithm we have studied the global minima and energetics of free Pt N c...

    A. Sebetci, Z. B. Güvenç in The European Physical Journal D - Atomic, … (2004)

  2. No Access

    Article

    Molecule-cluster collisions: reaction of D2 with Ni14

    The reactive channel (dissociative of the molecule on the cluster) of the D2 + Ni14 collision system is studied via quasi-classical molecular dynamics (MD) computer simulations. This is analysed as functions of t...

    S. Özçelik, P. DurmuŞ, Z. B. Güvenç in ARI - An International Journal for Physica… (1998)

  3. No Access

    Article

    Molecular dynamics study of the binding energy, sructure and melting of the isomers of Ni8 clusters

    Using constant-energy molecular dynamics simulations, we have studied minimum-energy geometries, binding energies and melting behaviour of Ni8 clusters employing embedded-atom potential energy surface. The meltin...

    B. Tansel, E. Kasap, Z. B. Güvenç in ARI - An International Journal for Physica… (1998)

  4. No Access

    Article

    Collisionless fragmentation of small super-heated Nin, n = 4−6, clusters: molecular dynamics computer-simulation study

    Collisionless fragmentation of non-rotating super-heated small Nin, n = 4−6, clusters are studied using microcanonical molecular-dynamics simulations. Survival probabilities and global fragmentation rate constant...

    M. Çivi, H. Avcı, A. Günen, Z. B. Güvenç in ARI - An International Journal for Physica… (1998)

  5. No Access

    Article

    A molecular dynamics study of small water clusters comparing two flexible models for water

    We report results from a molecular dynamics study of small water clusters, (H2O) n=2,3,4,6,8, comparing the recent polarizable, dissociable (PD) model of Halley et al. with the central force Stillinger-Rahman (SR...

    Z. B. Güvenç, M. A. Anderson in Zeitschrift für Physik D Atoms, Molecules and Clusters (1996)

  6. No Access

    Article

    Structural and dynamical properties of water dimer and tetramer: molecular dynamics study

    A detailed evaluation of the structural and dynamical properties of isolated water dimers and tetramers using the Lemberg, Stillinger and Rahman potential energy surface and microcanonical molecular dynamics s...

    Z. B. Güvenç, M. A. Anderson, B. H. Choi in Zeitschrift für Physik D Atoms, Molecules … (1995)

  7. No Access

    Chapter

    Structure, Melting, and Reactivity of Nickel Clusters from Numerical Simulations

    Structure and reactivity are aspects common to surface science, organo- and inorganometallic chemistry, and to the relatively new field of cluster research. Here we use the term cluster to designate bare (“neet”,...

    J. Jellinek, Z. B. Güvenç in The Synergy Between Dynamics and Reactivit… (1995)

  8. No Access

    Chapter

    Collisions of Molecules with Clusters: A Quasiclassical Study

    Among the most intriguing and fascinating aspects of the physico-chemical phenomena taking place in very different systems, which form the subject matter of disciplines as diverse as nuclear physics, atomic ph...

    J. Jellinek, Z. B. Güvenç in Topics in Atomic and Nuclear Collisions (1994)

  9. No Access

    Article

    Surface melting in Ni55

    The phenomenon of surface melting in a Ni55 cluster is predicted from results of molecular dynamics simulations.

    Z. B. Güvenç, J. Jellinek in Zeitschrift für Physik D Atoms, Molecules and Clusters (1993)

  10. No Access

    Article

    Cluster-molecule systems: Analysis and tuning of the interaction potential

    The interaction (modelled by a LEPS potential) of a D2 molecule with an icosahedral Ni13 cluster is mapped and analyzed in the form of equipotential contour plots. The topological features of the map correlate wi...

    J. Jellinek, Z. B. Güvenç in Zeitschrift für Physik D Atoms, Molecules and Clusters (1993)

  11. No Access

    Chapter

    Phase Changes in Nickel Clusters from an Embedded-Atom Potential

    The meltinglike behavior of Nin, n=12,13,14,19 clusters is studied using molecular dynamics simulations. The cohesion in clusters is modelled by an embedded-atom potential incorporating many-body effects. The fea...

    Z. B. Güvenç, J. Jellinek, A. F. Voter in Physics and Chemistry of Finite Systems: F… (1992)

  12. No Access

    Chapter

    The D2+Ni13 Reaction: Mode-Specific and Structure-Specific Features

    Results of a quasiclassical simulation study pertaining to the qualitative and quantitative aspects of the mode-selectivity and structure-reactivity correlation in the dissociative adsorption of a D2 molecule on ...

    J. Jellinek, Z. B. Güvenç in Physics and Chemistry of Finite Systems: F… (1992)

  13. No Access

    Article

    Dissociative chemisorption of D2 on a Ni13 cluster

    Selected characteristic results of a quasiclassical trajectory study of dissociative adsorption of a D2 molecule on a Ni13 cluster are presented. These include detailed probabilities as functions of the impact pa...

    J. Jellinek, Z. B. Güvenç in Zeitschrift für Physik D Atoms, Molecules and Clusters (1991)