Thermodynamics of Na8 and Na20 clusters studied with ab-initio electronic structure methodsWe study the thermodynamics of Na8 and Na20 clusters using multiple-histogram methods and an ab initio treatment of the valence electrons within density functional theory. We consider the…Abhijat Vichare, D. G. Kanhere, S. A. Blundell·Nov 27, 2000SaveLearn
Structures and Stabilities of CaO and MgO Clusters and Cluster Ions: An alternative interpretation of the experimental mass spectraThe structures and relative stabilities of doubly-charged nonstoichiometric (CaO)nCa2+ (n=1--29) cluster ions and of neutral stoichiometric (MgO)n and (CaO)n (n=3,6,9,12,15,18) clusters…Andres Aguado, Jose M. Lopez·Sep 12, 2000SaveLearn
Binding Energies and Scattering Observables in the 4Helium3 Atomic SystemThe 4He3 system is investigated using a hard-core version of the Faddeev differential equations and realistic 4He-4He interactions. We calculate the binding energies of the 4He trimer but concentrate…A. K. Motovilov, W. Sandhas, S. A. Sofianos et al.·Sep 10, 2000SaveLearn
Orientational melting of two-shell carbon nanoparticles: molecular dynamics studyThe energetic characteristics of two-shell carbon nanoparticles ("onions") with different shapes of second shell are calculated. The barriers of relative rotation of shells are found to be…Yurii E. Lozovik, Andrey M. Popov·Sep 3, 2000SaveLearn
Emergence of Bulk CsCl Structure in (CsCl)nCs+ Cluster IonsThe emergence of CsCl bulk structure in (CsCl)nCs+ cluster ions is investigated using a mixed quantum-mechanical/semiempirical theoretical approach. We find that rhombic dodecahedral fragments (with…Andres Aguado·Aug 29, 2000SaveLearn
Ionic and electronic structure of sodium clusters up to N=59We determined the ionic and electronic structure of sodium clusters with even electron numbers and 2 to 59 atoms in axially averaged and three-dimensional density functional calculations. A local,…S. Kümmel, M. Brack, P. -G. Reinhard·Jul 10, 2000SaveLearn
An orbital-free molecular dynamics study of melting in K20, K55, K92, K142, Rb55 and Cs55 clustersThe melting-like transition in potasium clusters KN, with N=20, 55, 92 and 142, is studied by using an orbital-free density-functional constant-energy molecular dynamics simulation method, and…Andrés Aguado·May 22, 2000SaveLearn
Melting behavior of large disordered sodium clustersThe melting-like transition in disordered sodium clusters NaN, with N=92 and 142 is studied by using a first-principles constant-energy molecular dynamics simulation method. Na142, whose atoms are…Andrés Aguado·May 18, 2000SaveLearn
Melting in large sodium clusters: An orbital-free molecular dynamics studyThe melting-like transition in sodium clusters NaN, with N=55, 92, and 142 is studied by using constant-energy molecular dynamics simulations. An orbital-free version of the Car-Parrinello technique…Andres Aguado, Jose M. Lopez, Julio A. Alonso et al.·May 6, 2000SaveLearn
A transferable nonorthogonal tight-binding model of germanium: application to small clustersWe have developed a transferable nonorthogonal tight-binding total energy model for germanium and use it to study small clusters. The cohesive energy, bulk modulus, elastic constants of bulk…Jijun Zhao, Jinlan Wang, Guanghou Wang·Apr 25, 2000SaveLearn
CTMC calculations of electron capture and ionization in collisions of multiply charged ions with elliptical Rydberg atomsWe have performed classical trajectory Monte Carlo (CTMC) studies of electron capture and ionization in multiply charged (Q=8) ion-Rydberg atom collisions at intermediate impact velocities. Impact…J. Lu, Z. Roller-Lutz, H. O. Lutz·Apr 11, 2000SaveLearn
Electron correlation in C(4N+2) carbon rings: aromatic vs. dimerized structuresThe electronic structure of C(4N+2) carbon rings exhibits competing many-body effects of Huckel aromaticity, second-order Jahn-Teller and Peierls instability at large sizes. This leads to possible…Tommaso Torelli, Lubos Mitas·Mar 17, 2000SaveLearn
Thermal expansion in small metal clusters and its impact on the electric polarizabilityThe thermal expansion coefficients of NaN clusters with 8 N 40 and Al7, Al13- and Al14- are obtained from ab initio…S. Kümmel, J. Akola, M. Manninen·Feb 29, 2000SaveLearn
Decay channels and appearance sizes of doubly anionic gold and silver clustersSecond electron affinities of AuN and AgN clusters and the dissociation energies for fission of the AuN2- and AgN2- dianions are calculated using the finite-temperature shell-correction…Constantine Yannouleas, Uzi Landman·Jan 15, 2000SaveLearn
Static Electric Dipole Polarizabilities of Na ClustersThe static electric dipole polarizability of NaN clusters with even N has been calculated in a collective, axially averaged and a three-dimensional, finite-field approach for $2 N …S. Kümmel, T. Berkus, P. -G. Reinhard et al.·Dec 22, 1999SaveLearn
Semiempirical charge distribution of clusters in the ion sputtering of metalWe propose the generalization of a known established empirically (Wahl W. and Wucher A. Nucl. Instrum. Meth. B 94, 36(1994)) power law, describing relative mass-spectra of neutral sputtered clusters,…Victor I. Matveev, Olga V. Karpova·Nov 25, 1999SaveLearn
Positronium-hydrogen-atom scattering in a five-state modelThe scattering of ortho-positronium (Ps) by hydrogen atoms has been investigated in a five-state coupled-channel model allowing for Ps(1s)H(2s,2p) and Ps(2s,2p)H(1s) excitations using a recently…Sadhan K. Adhikari, P. K. Biswas·Nov 23, 1999SaveLearn
Low-energy quenching of positronium by heliumVery low-energy scattering of orthopositronium by helium has been investigated for simultaneous study of elastic cross section and pick-off quenching rate using a model exchange potential. The…Sadhan K. Adhikari, P. K. Biswas, R. A. Sultanov·Nov 23, 1999SaveLearn
Electron exchange model potential: Application to positronium-helium scatteringThe formulation of a suitable nonlocal model potential for electron exchange is presented, checked with electron-hydrogen and electron-helium scattering, and applied to the study of elastic and…P. K. Biswas, Sadhan K. Adhikari·Nov 23, 1999SaveLearn
Symmetry in Order-Disorder Changes of Molecular ClustersThe dynamic orientational order-disorder transition of clusters consisting of octahedral molecules is formulated in terms of symmetry-adapted rotator functions. The transition from a…Ana Proykova, Dessislava Nikolova, R. Stephen Berry·Nov 21, 1999SaveLearn
Photoelectron spectra of aluminum cluster anions: Temperature effects and ab initio simulationsPhotoelectron (PES) spectra from aluminum cluster anions (from 12 to 15 atoms) at various temperature regimes, were studied using ab-initio molecular dynamics simulations and experimentally. The…Jaakko Akola, Matti Manninen, Hannu Hakkinen et al.·Sep 29, 1999SaveLearn
Carbon clusters near the crossover to fullerene stabilityThe thermodynamic stability of structural isomers of C24, C26, C28 and C32, including fullerenes, is studied using density functional and…P. R. C. Kent, M. D. Towler, R. J. Needs et al.·Sep 20, 1999SaveLearn
Dissociation, fragmentation and fission of simple metal clustersThis pedagogical review presents the Shell Correction Method (SCM) and variants thereof, appropriate for describing shape deformations and electronic shell effects, energetics and decay pathways of…Constantine Yannouleas, Uzi Landman, Robert N. Barnett·Sep 10, 1999SaveLearn
Tight-binding molecular dynamic study of silver clustersTight-binding molecular dynamics (TBMD) is used to study the structural and electronic properties of silver clusters. The ground state structures of Ag clusters up to 21 atoms are optimized via TBMD…Jijun Zhao·Aug 18, 1999SaveLearn
Quantum Monte Carlo study of the H- impurity in small helium clustersWe report ground state energies and structural properties for small helium clusters (4He) containing an H- impurity computed by means of variational and diffusion Monte Carlo methods. Except for…M. Casalegno, M. Mella, G. Morosi et al.·Jul 15, 1999SaveLearn