Tetrahedral global minimum for the 98-atom Lennard-Jones cluster

Area of Science:

• Computational physics
• Materials science
• Chemical physics

Background:

• Atomic clusters exhibit diverse structural motifs, with icosahedral symmetry being common for optimal Lennard-Jones (LJ) microclusters.
• Identifying the global minimum energy structure is crucial for understanding cluster stability and properties.
• Previous studies have identified general patterns in LJ cluster structures, but exceptions exist.

Purpose of the Study:

• To identify the global minimum energy structure for the 98-atom Lennard-Jones (LJ) cluster.
• To characterize the structural and energetic properties of this global minimum.
• To investigate its deviation from typical icosahedral motifs.

Main Methods:

• Utilized a variant of the basin-hopping global optimization algorithm.
• Performed extensive computational searches to locate low-energy structures.
• Analyzed the symmetry and energy of the identified cluster configurations.

Main Results:

• Discovered an unusual atomic cluster structure for the 98-atom LJ cluster, corresponding to the global minimum.
• The identified structure exhibits tetrahedral symmetry.
• Its energy (-543.665 361 epsilon) is lower than the previously known minimum by 0.022 404 epsilon.

Conclusions:

• The LJ(98) global minimum structure is a rare exception to the icosahedral motif rule for LJ microclusters.
• Its tetrahedral symmetry highlights the complexity of cluster formation.
• The global minimum is challenging to find due to a narrow energy funnel, becoming most stable at low temperatures.