Water clusters: the (H2O)64 case

Farantos, Stavros C.

doi:10.1007/bf01437839

Cited by 8 publications

(6 citation statements)

References 33 publications

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“…However, a more interesting case is that of the neutral clusters of SF 6 Rg n 34 for Rg ) Ar and Kr. Isomers with the rare gas (Rg) atoms covering the molecule and isomers with the Rg atoms stacked on one face of SF 6 were found.…”

Section: Discussionmentioning

confidence: 99%

“…Isomers with the rare gas (Rg) atoms covering the molecule and isomers with the Rg atoms stacked on one face of SF 6 were found. The investigators tried to rationalize these tendencies by analyzing the total potential into two contributing terms.…”

Section: Discussionmentioning

confidence: 99%

“…27 The properties that we are interested in are the same as those computed in our previous work on water clusters. [3][4][5][6] We also compute the average kinetic energy, and using the equipartition law, we estimate a temperature for the cluster, caloric curves, that is the total energy as a function of the temperature, velocity autocorrelation functions, C(t), and from it power spectra, as well as radial distribution functions.…”

Section: Dynamic Propertiesmentioning

confidence: 99%

“…In the application of the minimization techniques the PVM (parallel virtual machine) package of programs were very helpful. They enabled us to use simultaneously several distributed computers …”

Section: Minimum Energy Structuresmentioning

confidence: 99%

“…The interest in investigating the structures and dynamical properties of small finite systems such as atomic and molecular clusters has led theoretical work to the study of several kinds of forces exerted among the atoms: van der Waals, hydrogen bonding, − metallic, ionic, , and covalently bonding − clusters have been explored.…”

Section: Introductionmentioning

confidence: 99%

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Potential Functions and Static and Dynamic Properties of Mg^m⁺Ar_n (m = 1, 2; n = 1−18) Clusters

Fanourgakis

Farantos

1996

J. Phys. Chem.

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Analytical potential functions have been constructed for Mg m+Ar n , m)1, 2, clusters by combining ab initio calculations with the electrostatic model of ion-induced dipole and induced dipole-induced dipole interactions. The most stable structures and dynamic properties are investigated by molecular dynamics techniques. For Mg + Ar 12 an icosahedral geometry is predicted. For Mg + Ar n clusters with n ) 7-12 two series of minima with small differences in energy were found; in one the magnesium ion stays inside the cluster (solvated) and in the other on the surface of the system. For n > 9, clusters with Mg on the surface are slightly more stable and have a distinguishable high vibrational frequency relative to those with the magnesium ion inside. We find no such trends for Mg 2+ Ar n clusters, in which the Mg cation is always solvated. The absolute minimum of Mg 2+ Ar 4 is a regular tetrahedron, and that of Mg 2+ Ar 6 , a regular octahedron. The stability of all these clusters is investigated by studying caloric curves, root mean square bond length fluctuations, radial distributions, and power spectra.

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Section: Discussionmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

Section: Dynamic Propertiesmentioning

confidence: 99%

Section: Minimum Energy Structuresmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Potential Functions and Static and Dynamic Properties of Mg^m⁺Ar_n (m = 1, 2; n = 1−18) Clusters

Fanourgakis

Farantos

1996

J. Phys. Chem.

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Conformational search using a molecular dynamics-minimization procedure: Applications to clusters of coulombic charges, Lennard-Jones particles, and waters

Laidig

Daggett

1998

J. Comput. Chem.

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A new conformational search method, molecular dynamics–minimization (MDM), is proposed, which combines a molecular dynamics sampling strategy with energy minimizations in the search for low‐energy molecular structures. This new method is applied to the search for low energy configurations of clusters of coulombic charges on a unit sphere, Lennard–Jones clusters, and water clusters. The MDM method is shown to be efficient in finding the lowest energy configurations of these clusters. A closer comparison of MDM with alternative conformational search methods on Lennard–Jones clusters shows that, although MDM is not as efficient as the Monte Carlo–minimization method in locating the global energy minima, it is more efficient than the diffusion equation method and the method of minimization from randomly generated structures. Given the versatility of the molecular dynamics sampling strategy in comparison to Monte Carlo in treating molecular complexes or molecules in explicit solution, one anticipates that the MDM method could be profitably applied to conformational search problems where the number of degrees of freedom is much greater. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 60–70, 1998

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A Classical Mechanical Study of Cis-Trans Isomerization Reaction of (H2O)4 Cluster: An Example of Non-Ergodic Behaviour

Kapetanakis¹,

Farantos²

2000

Recent Theoretical and Experimental Advances in Hydrogen Bonded Clusters

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Water clusters: the (H2O)64 case

Cited by 8 publications

References 33 publications

Potential Functions and Static and Dynamic Properties of Mg^m⁺Ar_n (m = 1, 2; n = 1−18) Clusters

Potential Functions and Static and Dynamic Properties of Mg^m⁺Ar_n (m = 1, 2; n = 1−18) Clusters

Conformational search using a molecular dynamics-minimization procedure: Applications to clusters of coulombic charges, Lennard-Jones particles, and waters

A Classical Mechanical Study of Cis-Trans Isomerization Reaction of (H2O)4 Cluster: An Example of Non-Ergodic Behaviour

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Water clusters: the (H2O)64 case

Cited by 8 publications

References 33 publications

Potential Functions and Static and Dynamic Properties of Mgm+Arn (m = 1, 2; n = 1−18) Clusters

Potential Functions and Static and Dynamic Properties of Mgm+Arn (m = 1, 2; n = 1−18) Clusters

Conformational search using a molecular dynamics-minimization procedure: Applications to clusters of coulombic charges, Lennard-Jones particles, and waters

A Classical Mechanical Study of Cis-Trans Isomerization Reaction of (H2O)4 Cluster: An Example of Non-Ergodic Behaviour

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Product

Resources

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Potential Functions and Static and Dynamic Properties of Mg^m⁺Ar_n (m = 1, 2; n = 1−18) Clusters

Potential Functions and Static and Dynamic Properties of Mg^m⁺Ar_n (m = 1, 2; n = 1−18) Clusters