### Resumé

Originalsprog | Engelsk |
---|---|

Titel | Chemical Physics: New Research |

Redaktører | A.N. Linke |

Forlag | Nova Science Publishers |

Publikationsdato | 2006 |

Sider | 89-127 |

Status | Udgivet - 2006 |

### Fingeraftryk

### Citer dette

*Chemical Physics: New Research*(s. 89-127). Nova Science Publishers.

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*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.

Publikation: Bidrag til bog/antologi/rapport/konference-proceeding › Bidrag til bog/antologi › Forskning › peer review

TY - CHAP

T1 - Cluster fusion algorithm: application to Lennard-Jones clusters

AU - Solov'yov, Ilia

AU - Solov'yov, Andrey V.

AU - Greiner, Walter

PY - 2006

Y1 - 2006

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.

M3 - Book chapter

SP - 89

EP - 127

BT - Chemical Physics: New Research

A2 - Linke, A.N.

PB - Nova Science Publishers

ER -