Interatomic potential and the structure of rare gas clusters

Amano, C.; Komuro, Mari; Mochizuki, Shinji; Urushibara, Hiroshi; Yamabuki, Hisashi

doi:10.1016/j.theochem.2005.07.017

Cited by 6 publications

(4 citation statements)

References 28 publications

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“…Ref. 5 gives the following parameters for the potential, Eq. ͑1͒: V 0 = 3.05ϫ 10 −21 J and ␤ = 2.439 nm −1 .…”

Section: B Xe-xe Dimermentioning

confidence: 99%

“…A closed analytic solution for the classical evolution of the Morse system can be helpful as well. It can replace the corresponding numerical solution used in molecular dynamics ͑MD͒ codes, substantially accelerate MD simulations in the great variety of systems [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][49][50][51][52] and capture essential quantum-mechanical effects, such as zero-point energy and tunneling. For example, vibrational motions of chemical bonds involving hydrogen atoms are often described by Morse potentials.…”

Section: Introductionmentioning

confidence: 99%

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Analytic dynamics of the Morse oscillator derived by semiclassical closures

Heatwole

Prezhdo

2009

The Journal of Chemical Physics

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The quantized Hamilton dynamics methodology [O. V. Prezhdo and Y. V. Pereverzev, J. Chem. Phys. 113, 6557 (2000)] is applied to the dynamics of the Morse potential using the SU(2) ladder operators. A number of closed analytic approximations are derived in the Heisenberg representation by performing semiclassical closures and using both exact and approximate correspondence between the ladder and position-momentum variables. In particular, analytic solutions are given for the exact classical dynamics of the Morse potential as well as a second-order semiclassical approximation to the quantum dynamics. The analytic approximations are illustrated with the O-H stretch of water and a Xe-Xe dimer. The results are extended further to coupled Morse oscillators representing a linear triatomic molecule. The reported analytic expressions can be used to accelerate classical molecular dynamics simulations of systems containing Morse interactions and to capture quantum-mechanical effects.

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“…Ref. 5 gives the following parameters for the potential, Eq. ͑1͒: V 0 = 3.05ϫ 10 −21 J and ␤ = 2.439 nm −1 .…”

Section: B Xe-xe Dimermentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Analytic dynamics of the Morse oscillator derived by semiclassical closures

Heatwole

Prezhdo

2009

The Journal of Chemical Physics

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“…43 Based on the generalized LJ, Morse, and BornMayer potentials, Amano et al recently investigated the structure change with the potential shape. 44 Doye and Wales made a systematic search of the PES of Morse clusters as a function of the interaction range. They found that, decreasing the range results in destabilizing strained structures.…”

Section: 33mentioning

confidence: 99%

Effect of the Equilibrium Pair Separation on Cluster Structures

Yang¹,

Sun²

2009

CiCP

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A simple pair potential, which equilibrium pair separation can be varied under a fixed interaction range, has been proposed. The new potential can make both face-centered-cubic(fcc) and body-centered-cubic(bcc) structure stable by simply changing one parameter. To investigate the general effect of the potential shape on cluster structures, the evolution of cluster structures is calculated for different equilibrium pair separations. The small size clusters(N < 25), which adopt the polytetrahedra, are almost independent on the details of the potential. For the large size clusters(25 < N < 150), the potential with large equilibrium pair separation trends to stable decahedra and close-packed structure, disordered clusters appear for the potential with small equilibrium pair separation, while for the middle range of equilibrium pair separation, the icosahedra are dominated.

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“…Indeed, many optimization algorithms have been applied to discover the global minimum structure of rare‐gas clusters. [20–25] In particular, Munro et al[26] have applied the basin‐hopping algorithm[20] to search for the global minima of all mixed Ar–Xe clusters with 13 atoms. In a more recent work, Calvo and Yurtsever[27] have carried out a detailed global optimization study on mixed Ar–Xe and Kr–Xe clusters with a total of 38 atoms (and, additionally, with 13, 19, and 55 atoms for Ar–Xe).…”

Section: Introductionmentioning

confidence: 99%

A detailed investigation on the global minimum structures of mixed rare‐gas clusters: Geometry, energetics, and site occupancy

Marques

Pereira

2012

J Comput Chem

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We performed a global minimum search of mixed rare-gas clusters by applying an evolutionary algorithm (EA), which was recently proposed for binary atomic systems (Marques and Pereira, Chem. Phys. Lett. 2010, 485, 211). Before being applied to the potentials used in this work, the EA was further tested against results previously reported for the Ar(N)Xe(38-N) clusters and several new putative global minima were discovered. We employed either simple Lennard-Jones (LJ) potentials or more realistic functions to describe pair interactions in Ar(N)Kr(38-N), Ar(N)Xe(38-N), and Kr(N)Xe(38-N) clusters. The long-range tail of the pair-potentials shows some influence on the energetic features and shape of the structure of clusters. In turn, core-shell type structures are mostly observed for global minima of the binary rare-gas clusters, for both accurate and LJ potentials. However, the long-range tail of the potential may have influence on the type of atoms that segregate on the surface or form the core of the cluster. While relevant differences for the preferential site occupancy occur between the two potentials for Ar(N)Kr(38-N) (for N > 21), the type of atoms that segregate on the surface for Ar(N)Xe(38-N) and Kr(N)Xe(38-N) clusters is unaffected by the accuracy of the long-range part of the interaction in almost all cases. Moreover, the global minimum search for model-potentials in binary systems reveals that the surface-site occupancy is mainly determined by the combination of two parameters: the size ratio of the two types of particles forming the cluster and the minimum-energy ratio corresponding to the pair-interactions between unlike atoms.

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Interatomic potential and the structure of rare gas clusters

Cited by 6 publications

References 28 publications

Analytic dynamics of the Morse oscillator derived by semiclassical closures

Analytic dynamics of the Morse oscillator derived by semiclassical closures

Effect of the Equilibrium Pair Separation on Cluster Structures

A detailed investigation on the global minimum structures of mixed rare‐gas clusters: Geometry, energetics, and site occupancy

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