Structure and Properties of Atomic Nanoclusters

Alonso, J. A.

doi:10.1142/p383

Cited by 121 publications

(121 citation statements)

References 0 publications

Supporting

Mentioning

116

Contrasting

Unclassified

Order By: Relevance

“…Ref. (6). Path integral Monte Carlo (PIMC) simulations by Sindzingre et al 7 predicted that (pH 2 ) N clusters with N = 13 and 18 molecules are superfluid below about 2 K. This prediction motivated two experiments 8, 9, 10 and a much larger number of theoretical studies on small (pH 2 ) N clusters, see e.g.…”

Section: Introductionmentioning

confidence: 93%

Toward a Density Functional Description of Liquid pH₂

Navarro

Ancilotto

Barranco³

et al. 2011

J. Phys. Chem. A

View full text Add to dashboard Cite

A finite-temperature density functional approach to describe the properties of parahydrogen in the liquid-vapor coexistence region is presented. The first proposed functional is zero-range, where the density-gradient term is adjusted so as to reproduce the surface tension of the liquid-vapor interface at low temperature. The second functional is finite-range and, while it is fitted to reproduce bulk pH 2 properties only, it is shown to yield surface properties in good agreement with experiments. These functionals are used to study the surface thickness of the liquid-vapor interface, the wetting transition of parahydrogen on a planar Rb model surface, and homogeneous cavitation in bulk liquid pH 2 .

show abstract

Section: Introductionmentioning

confidence: 93%

Toward a Density Functional Description of Liquid pH₂

Navarro

Ancilotto

Barranco³

et al. 2011

J. Phys. Chem. A

View full text Add to dashboard Cite

show abstract

“…Indeed, classical static 34–36 and molecular dynamics 36, 37 results, based on a generic Lennard‐Jones interaction potential, indicate that the expected structures for such clusters are the so‐called Mackay icosahedra 38, exhibiting magic sizes (13, 33, 55…) related to the packing of molecules in closed icosahedral arrangements. A discussion of these classical geometrical patterns can be found in 3, 39 and the references therein.…”

Section: Magic Numbersmentioning

confidence: 99%

“…Indeed, the lowering of the melting point compared with the bulk is a well known and rather general phenomenon in clusters (see e.g., Ref. 3). Path integral Monte Carlo (PIMC) simulations by Sindzingre et al 4 predicted that (p‐H 2 ) N clusters with N = 13 and 18 molecules are superfluid below about 2 K. This prediction motivated two experiments 5–7 and a much larger number of theoretical studies 8–29 on small (p‐H 2 ) N clusters.…”

Section: Introductionmentioning

confidence: 98%

Thermal effects on small para‐hydrogen clusters

Navarro

Guardiola

2010

Int J of Quantum Chemistry

View full text Add to dashboard Cite

ABSTRACT:A brief review of different quantum Monte Carlo simulations of small (p-H 2 ) N clusters is presented. The clusters are viewed as a set of N structureless p-H 2 molecules, interacting via an isotropic pairwise potential. Properties as superfluidity, magic numbers, radial structure, excitation spectra, and abundance production of (p-H 2 ) N clusters are discussed and, whenever possible, a comparison with 4 He N droplets is presented. All together, the simulations indicate that temperature has a paradoxical effect of the properties of (p-H 2 ) N clusters, as they are solid-like at high T and liquid-like at low T, due to quantum delocalization at the lowest temperature.

show abstract

“…[1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19] The physical properties of clusters depend on the atomic content and the geometry as well as the number of constituent atoms N . Nowadays, due to the significant progress in the experimental methods, it is possible to synthesize clusters with some desired properties.…”

Section: Introductionmentioning

confidence: 99%

Density-functional theory study of ionic inhomogeneity in metal clusters using SC-ISJM

Payami

Mahmoodi

2017

Surface Science

View full text Add to dashboard Cite

In this work we have applied the recently formulated self-compressed inhomogeneous stabilized jellium model [M. Payami and T. Mahmoodi, Can. J. Phys. 89, 967 (2011)] to describe the equilibrium electronic and geometric properties of atomic-closed-shell simple metal clusters of AlN (N =13, 19, 43, 55, 79, 87, 135, 141), NaN , and CsN (N =9,15,27,51, 59, 65, 89, 113). To validate the results, we have also performed first-principles pseudo-potential calculations and used them as our reference. In the model, we have considered two regions consisting of "surface" and "inner" ones, the border separating them is sharp. This generalization makes possible to decouple the relaxations of different parts of the system. The results show that the present model correctly predicts the size reductions seen in most of the clusters. It also predicts increase in size of some clusters, as observed from first-principles results. The other property is the change of inter-layer distances, which in most cases were realized as contractions and in a few cases as expansions, are reproduced in good agreement with the atomic simulation results. For a better description of the properties, it is possible to improve the method of choosing the thicknesses or generalize the model to include more regions than just two.

show abstract

Structure and Properties of Atomic Nanoclusters

Cited by 121 publications

References 0 publications

Toward a Density Functional Description of Liquid pH₂

Toward a Density Functional Description of Liquid pH₂

Thermal effects on small para‐hydrogen clusters

Density-functional theory study of ionic inhomogeneity in metal clusters using SC-ISJM

Contact Info

Product

Resources

About

Structure and Properties of Atomic Nanoclusters

Cited by 121 publications

References 0 publications

Toward a Density Functional Description of Liquid pH2

Toward a Density Functional Description of Liquid pH2

Thermal effects on small para‐hydrogen clusters

Density-functional theory study of ionic inhomogeneity in metal clusters using SC-ISJM

Contact Info

Product

Resources

About

Toward a Density Functional Description of Liquid pH₂

Toward a Density Functional Description of Liquid pH₂