Why do gallium clusters have a higher melting point than the bulk?Density functional molecular dynamical simulations have been performed on Ga17 and Ga13 clusters to understand the recently observed higher-than-bulk melting temperatures in small gallium…S. Chacko, Kavita Joshi, D. G. Kanhere et al.·Dec 18, 2003SaveLearn
Can Small Free Methane Clusters Exhibit Phase-like Transitions?Low-temperature (below 60K) phase changes of free clusters containing 50, 137, and 229 methane molecules have been observed in isoenergetic Molecular Dynamics computations. Bulk solid methane…E. Daykova, Ana Proykova·Dec 16, 2003SaveLearn
On the premelting features in sodium clustersMelting in Nan clusters described with an empirical embedded-atom potential has been reexamined in the size range 55<=n<=147 with a special attention at sizes close to 130. Contrary to previous…F. Calvo, F. Spiegelman·Dec 8, 2003SaveLearn
Simple and Accurate Computations of Solvatochromic Shifts in pi -> pi* Transitions of Aromatic ChromophorsA new approach is introduced for calculating the spectral shifts of the most bathochromic pi -> pi* transition of an aromatic chromophore in apolar environments. As an example, perylene in solid and…Hendrik Heinz, Ulrich W. Suter, Epameinondas Leontidis·Nov 30, 2003SaveLearn
Laser ablation synthesis of zinc oxide clusters: a new family of fullerenes?Positively charged zinc oxide clusters ZnnOm (up to n = 16, m <= n) of various stoichiometry were synthesized in the gas phase by excimer ArF laser ablation of a ZnO target and investigated using…Alexander V. Bulgakov, Igor Ozerov, Wladimir Marine·Nov 24, 2003SaveLearn
Rearrangement of cluster structure during fission processesResults of molecular dynamics simulations of fission reactions Na102+ Na7+ + Na3+ and Na182+ 2 Na9+ are presented. Dependence of the fission barriers on isomer structure…A. G. Lyalin, O. I. Obolensky, A. V. Solov'yov et al.·Nov 21, 2003SaveLearn
Optical response of small magnesium clustersWe predict the strong enhancement in the photoabsorption of small Mg clusters in the region of 4-5 eV due to the resonant excitation of the plasmon oscillations of cluster electrons. The…Ilia A. Solovyov, Andrey V. Solovyov, Walter Greiner·Nov 18, 2003SaveLearn
Ablation de ZnO par laser UV (193 nm) : Nano-agregats en phase gazeuseThe condensation of zinc oxide nano clusters produced in gas phase has been evidenced in the ablation of a ZnO solid target by a pulsed ArF laser. We compare the spatio-temporal evolution of the…Igor Ozerov, Alexander V. Bulgakov, Dimitri N. Nelson et al.·Nov 13, 2003SaveLearn
Small rare gas clusters in XUV laser pulsesSemi-classical molecular dynamics simulations of small rare gas clusters in short laser pulses of 100 nm wavelength were performed. For comparison, the cluster response to 800 nm laser pulses was…D. Bauer·Oct 31, 2003SaveLearn
Structure and stability of copper clusters : A tight-binding molecular dynamics studyIn this paper we propose a tight-binding molecular dynamics with parameters fitted to first-principles calculations on the smaller clusters and with an environment correction, to be a powerful…Mukul Kabir, Abhijit Mookerjee, A. K. Bhattacharya·Oct 29, 2003SaveLearn
Small rare gas clusters in soft X-ray pulsesWe develop a microscopic model for the interaction of small rare gas clusters with soft X-ray radiation. It is shown that, while the overall charging of the clusters is rather low, unexpectedly high…Ch. Siedschlag, J. M. Rost·Oct 24, 2003SaveLearn
Ionization of clusters in intense laser pulses through collective electron dynamicsThe motion of electrons and ions in medium-sized rare gas clusters (1000 atoms) exposed to intense laser pulses is studied microscopically by means of classical molecular dynamics using a…Ulf Saalmann, Jan-Michael Rost·Oct 16, 2003SaveLearn
Close-Packing of Clusters: Application to Al100The lowest energy configurations of close-packed clusters up to N=110 atoms with stacking faults are studied using the Monte Carlo method with Metropolis algorithm. Two types of contact interactions,…K. Manninen, J. Akola, M. Manninen·Oct 3, 2003SaveLearn
Evolution in the structural and bonding properties of Aluminum-Lithium clustersWe present a systematic study of the geometries, energetics, electronic structure and bonding in various Al-Li clusters viz. AlnLin (n=1-11), Al2-, Al22-, Al2Li, Al2Li-, and…S. Chacko, D. G. Kanhere, V. V. Paranjape·Sep 25, 2003SaveLearn
Microscopic study of the He2-SF6 trimersThe He2-SF6 trimers, in their different He isotopic combinations, are studied both in the framework of the correlated Jastrow approach and of the Correlated Hyperspherical Harmonics expansion method.…P. Barletta, A. Fabrocini, A. Kievsky et al.·Sep 25, 2003SaveLearn
Comparison of Rotational Energies and Rigidity of OCS-paraH2 and OCS-4He complexesWe analyze the nature of the rotational energy level structure of the OCS-He and OCS-H2 complexes with a comparison of exact calculations to several differentdynamical approximations. We compare…R. E. Zillich, K. B. Whaley·Sep 17, 2003SaveLearn
OCS in small para-hydrogen clusters: energetics and structure with N=1-8 complexed hydrogen moleculesWe determine the structure and energetics of complexes of the linear OCS molecule with small numbers of para-hydrogen molecules, N=1-8, using zero temperature quantum Monte Carlo methods. Ground…F. Paesani, R. E. Zillich, K. B. Whaley·Sep 16, 2003SaveLearn
Carbon Dimer in Silicon Cage: A Class of Highly Stable Silicon Carbide ClustersA class of silicon carbide cage clusters with two carbon atoms inside the silicon cage and with high stabilities are presented. The theoretical formalism used is Hartree-Fock theory followed by…M. N. Huda, A. K. Ray·Sep 6, 2003SaveLearn
Optical Manipulation of Long-range Interactions at the 3s+3p Asymptote of Na2We investigate the influence of a laser field, which is near-resonant to the atomic sodium 32P1/2 32D3/2 transition, on the last bound levels of the A1Σ+u state in Na2.…Chr. Samuelis, St. Falke, T. Laue et al.·Sep 3, 2003SaveLearn
Binding Energies and Scattering Observables in the 3He4He2 Atomic SystemThe 3He4He2 three-atomic system is studied on the basis of a hard-core version of the Faddeev differential equations. The binding energy of the 3He4He2 trimer, scattering phase shifts, and the…W. Sandhas, E. A. Kolganova, A. K. Motovilov et al.·Aug 25, 2003SaveLearn
Coulomb three-body systems and charge transfer collisions in a configuration-space approachSome low-energy three-body muon- and electron-transfer processes are considered within the Faddeev-Hahn formulation using two-, six-, and ten-state close-coupling approximation. We test our approach…Renat A. Sultanov, Sadhan K. Adhikari·Aug 25, 2003SaveLearn
Low-energy quadrupole modes in deformed clustersProperties of low-energy (infra-red) quadrupole modes (LEQM) of multipolarity +AFw-lambda+AFw-mu =20, 21 and 22 in deformed sodium clusters are studied within the Kohn-Sham LDA RPA approach.…V. O. Nesterenko, W. Kleinig, P. -G. Reinhard et al.·Aug 1, 2003SaveLearn
Molecular Dynamics Simulation of the Melting Behaviours of 12-, 13-, 14-Atom Icosahedral Platinum ClustersUsing molecular dynamics simulation technique, we have studied the melting behaviours of free, icosahedral PtN clusters in the size range of N=12-14. Voter and Chen version of an embedded-atom model,…Ali Sebetci, Ziya B. Guvenc·Jul 15, 2003SaveLearn
Xenon Clusters in Intense VUV Laser FieldsA simple model is developed that quantitatively describes intense interactions of a VUV laser pulse with a xenon cluster. We find good agreement with a recent experiment [H. Wabnitz et al., Nature…Robin Santra, Chris H. Greene·Jul 10, 2003SaveLearn
Fusion process of Lennard-Jones clusters: global minima and magic numbers formationWe present a new theoretical framework for modelling the fusion process of Lennard-Jones (LJ) clusters. Starting from the initial tetrahedral cluster configuration, adding new atoms to the system and…Ilia A. Solovyov, Andrey V. Solovyov, Walter Greiner·Jun 26, 2003SaveLearn