Magic number behavior for heat capacities of medium sized classical Lennard-Jones clusters

Monte Carlo methods were used to calculate heat capacities as functions of temperature for classical atomic clusters of aggregate sizes $25 \leq N \leq 60$ that were bound by pairwise Lennard-Jones potentials. The parallel tempering method was used to overcome convergence difficulties due to quasiergodicity in the solid-liquid phase-change regions. All of the clusters studied had pronounced peaks in their heat capacity curves, most of which corresponded to their solid-liquid phase-change regions. The heat capacity peak height and location exhibited two general trends as functions of cluster size: for $N = 25$ to 36, the peak temperature slowly increased, while the peak height slowly decreased, disappearing by $N = 37$; for $N = 30$, a very small secondary peak at very low temperature emerged and quickly increased in size and temperature as $N$ increased, becoming the dominant peak by $N = 36$. Superimposed on these general trends were smaller fluctuations in the peak heights that corresponded to ``magic number'' behavior, with local maxima found at $N = 36, 39, 43, 46$ and 49, and the largest peak found at $N = 55$. These magic numbers were a subset of the magic numbers found for other cluster properties, and can be largely understood in terms of the clusters' underlying geometries. Further insights into the melting behavior of these clusters were obtained from quench studies and by examining rms bond length fluctuations.Comment: 15 pages, 17 figures (PDF format

Number of Magic Squares From Parallel Tempering Monte Carlo

There are 880 magic squares of size 4 by 4, and 275,305,224 of size 5 by 5. It seems very difficult if not impossible to count exactly the number of higher order magic squares. We propose a method to estimate these numbers by Monte Carlo simulating magic squares at finite temperature. One is led to perform low temperature simulations of a system with many ground states that are separated by energy barriers. The Parallel Tempering Monte Carlo method turns out to be of great help here. Our estimate for the number of 6 by 6 magic squares is 0.17745(16) times 10**20.Comment: 8 pages, no figure

Global study of quadrupole correlation effects

We discuss the systematics of ground-state quadrupole correlations of binding energies and mean-square charge radii for all even-even nuclei, from O16 up to the superheavies, for which data are available. To that aim we calculate their correlated J=0 ground state by means of the angular-momentum and particle-number projected generator coordinate method, using the axial mass quadrupole moment as the generator coordinate and self-consistent mean-field states only restricted by axial, parity, and time-reversal symmetries. The calculation is performed within the framework of a non-relativistic self-consistent mean-field model using the same non-relativistic Skyrme interaction SLy4 and a density-dependent pairing force to generate the mean-field configurations and mix them. (See the paper for the rest of the abstract).Comment: 28 pages revtex, 29 eps figures (2 of which in color), 10 tables. submitted to Phys. Rev.

Fusion process of Lennard-Jones clusters: global minima and magic numbers formation

We 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 absorbing its energy at each step, we find cluster growing paths up to the cluster sizes of up to 150 atoms. We demonstrate that in this way all known global minima structures of the LJ-clusters can be found. Our method provides an efficient tool for the calculation and analysis of atomic cluster structure. With its use we justify the magic number sequence for the clusters of noble gas atoms and compare it with experimental observations. We report the striking correspondence of the peaks in the dependence on cluster size of the second derivative of the binding energy per atom calculated for the chain of LJ-clusters based on the icosahedral symmetry with the peaks in the abundance mass spectra experimentally measured for the clusters of noble gas atoms. Our method serves an efficient alternative to the global optimization techniques based on the Monte-Carlo simulations and it can be applied for the solution of a broad variety of problems in which atomic cluster structure is important.Comment: 47 pages, MikTeX, 17 figure

The T=0 neutron-proton pairing correlations in the superdeformed rotational bands around 60Zn

The superdeformed bands in 58Cu, 59Cu, 60Zn, and 61Zn are analyzed within the frameworks of the Skyrme-Hartree-Fock as well as Strutinsky-Woods-Saxon total routhian surface methods with and without the T=1 pairing correlations. It is shown that a consistent description within these standard approaches cannot be achieved. A T=0 neutron-proton pairing configuration mixing of signature-separated bands in 60Zn is suggested as a possible solution to the problem.Comment: 9 ReVTex pages, 10 figures, submitted to Phys. Rev.

New effective interaction for pfpf-shell nuclei and its implications for the stability of the NN=ZZ=28 closed core

The effective interaction GXPF1 for shell-model calculations in the full $pf$ shell is tested in detail from various viewpoints such as binding energies, electro-magnetic moments and transitions, and excitation spectra. The semi-magic structure is successfully described for $N$ or Z=28 nuclei, $^{53}$Mn, $^{54}$Fe, $^{55}$Co and $^{56,57,58,59}$Ni, suggesting the existence of significant core-excitations in low-lying non-yrast states as well as in high-spin yrast states. The results of $N=Z$ odd-odd nuclei, $^{54}$Co and $^{58}$Cu, also confirm the reliability of GXPF1 interaction in the isospin dependent properties. Studies of shape coexistence suggest an advantage of Monte Carlo Shell Model over conventional calculations in cases where full-space calculations still remain too large to be practical.Comment: 29pages, 26figures, to be published in Physical Review

Odd-even mass differences from self-consistent mean-field theory

We survey odd-even nuclear binding energy staggering using density functional theory with several treatments of the pairing interaction including the BCS, Hartree-Fock-Bogoliubov, and the Hartree-Fock-Bogoliubov with the Lipkin-Nogami approximation. We calculate the second difference of binding energies and compare with 443 measured neutron energy differences in isotope chains and 418 measured proton energy differences in isotone chains. The particle-hole part of the energy functional is taken as the SLy4 Skyrme parametrization and the pairing part of the functional is based on a contact interaction with possible density dependence. An important feature of the data, reproduced by the theory, is the sharp gap quenching at magic numbers. With the strength of the interaction as a free parameter, the theory can reproduce the data to an rms accuracy of about 0.25 MeV. This is slightly better than a single-parameter phenomenological description but slightly poorer than the usual two-parameter phenomenological form C/A^alpha . The following conclusions can be made about the performance of common parametrization of the pairing interaction: (i) there is a weak preference for a surface-peaked neutron-neutron pairing, which might be attributable to many-body effects; (ii) a larger strength is required in the proton pairing channel than in the neutron pairing channel; (iii) pairing strengths adjusted to the well-known spherical isotope chains are too weak to give a good overall fit to the mass differences.Comment: 13 pages, 9 figure

Thermodynamic properties and homogeneous nucleation rates for surface-melted physical clusters

We predict the free energy of van der Waals clusters (Fn) in the surface-melted temperature regime. These free energies are used to predict the bulk chemical potential, surface tension, Tolman length, and vapor pressure of noble gas crystals. Together, these estimates allow us to make definitive tests of the capillarity approximation in classical homogeneous nucleation theory. We find that the capillarity approximation underestimates the nucleation rate by thirty orders of magnitude for argon. The best available experiments are consistent with our calculation of nucleation rate as a function of temperature and pressure. We suggest experimental conditions appropriate for determining quantitative nucleation rates which would be invaluable in guiding further development of the theory. To make the predictions of Fn, we develop the Shellwise Lattice Search (SLS) algorithm to identify isomer fragments and the Linear Group Contribution (LGC) method to estimate the energy of isomers composed of those fragments. Together, SLS/LGC approximates the distribution of isomers which contribute to the configurational partition function (for up to 147-atom clusters). Estimates of the remaining free energy contributions come from a previous paper in this series

Onset of intruder ground state in exotic Na isotopes and evolution of the N=20 shell gap

The onset of intruder ground states in Na isotopes is investigated by comparing experimental data and shell-model calculations. This onset is one of the consequences of the disappearance of the N=20 magic structure, and the Na isotopes are shown to play a special role in clarifying the change of this magic structure. Both the electromagnetic moments and the energy levels clearly indicate an onset of ground state intruder configurations at neutron number N=19 already, which arises only with a narrow N=20 shell gap in Na isotopes resulting from the spin-isospin dependence of the nucleon-nucleon interaction (as compared to a wider gap in stable nuclei like 40Ca). It is shown why the previous report based on the mass led to a wrong conclusion.Comment: 9 pages, 6 figures, to be published in Phys. Rev.