Global minima of water clusters (H2O)n, n≤21, described by an empirical potential

Wales, David J.; Hodges, Matthew P.

doi:10.1016/s0009-2614(98)00065-7

Cited by 409 publications

(375 citation statements)

References 31 publications

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“…The putative GM for n = 10, 16, 22, 24 and 26 can be identified as "magic number" structures, stable relative to similar-sized clusters, corresponding to positive values of ∆ 2 U. Figures 1 and 2 reveal that these structures contain a large number of closed cube or pentagonal-prism water units, which are common motifs in pure water clusters [17], and confer stability at these sizes, with the thiocyanate ion often occupying an edge of the cluster polyhedron. We observe alternating even-odd behaviour in stability for n ≤ 10 and 22 ≤ n ≤ 34, with structures containing even numbers of water molecules being more stable.…”

Section: Global Minimum Structures For Hydrated Thiocyanate Clustersmentioning

confidence: 98%

Investigation of the Structures and Energy Landscapes of Thiocyanate-Water Clusters

2017

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Abstract:The Basin Hopping search method is used to find the global minima (GM) and map the energy landscapes of thiocyanate-water clusters, (SCN − )(H 2 O) n with 3-50 water molecules, with empirical potentials describing the ion-water and water-water interactions. (It should be noted that beyond n = 23, the lowest energy structures were only found in 1 out of 8 searches so they are unlikely to be the true GM but are indicative low energy structures.) As for pure water clusters, the low energy isomers of thiocyanate-water clusters show a preponderance of fused water cubes and pentagonal prisms, with the weakly solvated thiocyanate ion lying on the surface, replacing two water molecules along an edge of a water polyhedron and with the sulfur atom in lower coordinated sites than nitrogen. However, by comparison with Density Functional Theory (DFT) calculations, the empirical potential is found to overestimate the strength of the thiocyanate-water interaction, especially O-H···S, with low energy DFT structures having lower coordinate N and (especially) S atoms than for the empirical potential. In the case of these finite ion-water clusters, the chaotropic ("disorder-making") thiocyanate ion weakens the water cluster structure but the water molecule arrangement is not significantly changed.

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Section: Global Minimum Structures For Hydrated Thiocyanate Clustersmentioning

confidence: 98%

Investigation of the Structures and Energy Landscapes of Thiocyanate-Water Clusters

2017

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“…We employed the 'basinhopping' or Monte Carlo minimization [35] technique which has recently been investigated for a variety of atomic and molecular clusters [8,[36][37][38][39][40][41] Canonical Monte Carlo (MC) sampling was used to explore the transformed PES, as described elsewhere [8,36]. For the C+BM potential five runs of 5000 MC steps were performed for every cluster size with each run starting from a random point.…”

Section: Global Optimizationmentioning

confidence: 99%

Structural transitions and global minima of sodium chloride clusters

Doye

Wales²

1999

Phys. Rev. B

101

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In recent experiments on sodium chloride clusters structural transitions between nanocrystals with different cuboidal shapes were detected. Here we determine reaction pathways between the low energy isomers of one of these clusters, (NaCl)35Cl − . The key process in these structural transitions is a highly cooperative rearrangement in which two parts of the nanocrystal slip past one another on a {110} plane in a 110 direction. In this way the nanocrystals can plastically deform, in contrast to the brittle behaviour of bulk sodium chloride crystals at the same temperatures; the nanocrystals have mechanical properties which are a unique feature of their finite size. We also report and compare the global potential energy minima for (NaCl) N Cl − using two empirical potentials, and comment on the effect of polarization. 61.46.+w,36.40.Sx,82.30.Qt

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“…The procedure is simple to implement and has proved effective in a variety of applications. 7,9,15,16,28 The present work explores another class of minimization strategies. Broadly speaking, the approach is a potential modification technique that combines elements of both basinhopping and dimensional-relaxation strategies.…”

Section: Formal Developmentsmentioning

confidence: 99%

Dimensional Strategies and the Minimization Problem: Barrier-Avoiding Algorithms

et al. 1999

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In the present paper we examine the role of dimensionality in the minimization problem. Since it has such a powerful influence on the topology of the associated potential energy landscape, we argue that it may prove useful to alter the dimensionality of the space of the original minimization problem. We explore this general idea in the context of finding the minimum energy geometries of Lennard-Jones clusters. We show that it is possible to locate barrier-free, high-dimensional pathways that connect local, three-dimensional cluster minima. The performance of the resulting, "barrier-avoiding minimization" algorithm is examined for clusters containing as many as 55 atoms.

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Global minima of water clusters (H2O)n, n≤21, described by an empirical potential

Cited by 409 publications

References 31 publications

Investigation of the Structures and Energy Landscapes of Thiocyanate-Water Clusters

Investigation of the Structures and Energy Landscapes of Thiocyanate-Water Clusters

Structural transitions and global minima of sodium chloride clusters

Dimensional Strategies and the Minimization Problem: Barrier-Avoiding Algorithms

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