Cluster fusion algorithm: application to Lennard-Jones clusters

Ilia Solov'yov, Andrey V. Solov'yov, Walter Greiner

Publikation: Bidrag til bog/antologi/rapport/konference-proceedingBidrag til bog/antologiForskningpeer review

Resumé

We present a new general theoretical framework for modelling the cluster structure and apply it to description of the Lennard-Jones 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 size of 150 atoms. We demonstrate that in this way all known global minima structures of the Lennard-Jones 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 of the second derivative of the binding energy per atom on cluster size calculated for the chain of the Lennard-Jones 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.
OriginalsprogEngelsk
TitelChemical Physics: New Research
RedaktørerA.N. Linke
ForlagNova Science Publishers
Publikationsdato2006
Sider89-127
StatusUdgivet - 2006

Fingeraftryk

fusion
atomic clusters
atoms
rare gases
mass spectra
binding energy
optimization
symmetry
configurations
simulation

Citer dette

Solov'yov, I., Solov'yov, A. V., & Greiner, W. (2006). Cluster fusion algorithm: application to Lennard-Jones clusters. I A. N. Linke (red.), Chemical Physics: New Research (s. 89-127). Nova Science Publishers.
Solov'yov, Ilia ; Solov'yov, Andrey V. ; Greiner, Walter. / Cluster fusion algorithm: application to Lennard-Jones clusters. Chemical Physics: New Research. red. / A.N. Linke. Nova Science Publishers, 2006. s. 89-127
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Solov'yov, I, Solov'yov, AV & Greiner, W 2006, Cluster fusion algorithm: application to Lennard-Jones clusters. i AN Linke (red.), Chemical Physics: New Research. Nova Science Publishers, s. 89-127.

Cluster fusion algorithm: application to Lennard-Jones clusters. / Solov'yov, Ilia; Solov'yov, Andrey V.; Greiner, Walter.

Chemical Physics: New Research. red. / A.N. Linke. Nova Science Publishers, 2006. s. 89-127.

Publikation: Bidrag til bog/antologi/rapport/konference-proceedingBidrag til bog/antologiForskningpeer review

TY - CHAP

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AU - Solov'yov, Andrey V.

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N2 - We present a new general theoretical framework for modelling the cluster structure and apply it to description of the Lennard-Jones 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 size of 150 atoms. We demonstrate that in this way all known global minima structures of the Lennard-Jones 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 of the second derivative of the binding energy per atom on cluster size calculated for the chain of the Lennard-Jones 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.

AB - We present a new general theoretical framework for modelling the cluster structure and apply it to description of the Lennard-Jones 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 size of 150 atoms. We demonstrate that in this way all known global minima structures of the Lennard-Jones 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 of the second derivative of the binding energy per atom on cluster size calculated for the chain of the Lennard-Jones 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.

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Solov'yov I, Solov'yov AV, Greiner W. Cluster fusion algorithm: application to Lennard-Jones clusters. I Linke AN, red., Chemical Physics: New Research. Nova Science Publishers. 2006. s. 89-127