(SI) Structural trends in clusters of quadrupolar spheres

David John Wales (1) , Mark Miller (2) , James Shepherd (2)

1 CAM - University of Cambridge [UK]
2 Chemistry

The influence of quadrupolar interactions on the structure of small clusters is investigated by adding a point quadrupole of variable strength to the Lennard-Jones potential. Competition arises between sheet-like arrangements of the particles, favoured by the quadrupoles, and compact structures, favoured by the isotropic Lennard-Jones attraction. Putative global potential energy minima are obtained for clusters of up to 25 particles using the basin-hopping algorithm. A number of structural motifs and growth sequences emerge, including star-like structures, tubes, shells and sheets. The results are discussed in the context of colloidal self-assembly.

Mots clés: Physical Sciences

David John Wales, Mark Miller, James Shepherd. (SI) Structural trends in clusters of quadrupolar spheres. Molecular Physics, 2008, 106 (12-13), pp.1655-1664. ⟨10.1080/00268970802270067⟩. ⟨hal-00513216⟩