On the structure of small lead clusters

Abstract

We have located the global minimum for all lead clusters with up to 160 atoms using a glue potential to model the interatomic interactions. The lowest-energy structures are not face-centred cubic as suggested previously. Rather, for N < 40 the majority of structures are decahedral or hexagonal close-packed, and beyond this size the structures do not correspond to any of the structural forms commonly found in clusters. However, these latter clusters are not simply disordered. High symmetry, magic number clusters are still present, the most prominent of which is the 148-atom D 3d hexagonal barrel. We relate these structural preferences back to the form of the interactions.

Identifying structural patterns in disordered metal clusters

“…The current results further highlight how many-body potentials can lead to the stabilization of unusual structural forms. 11,17,21,38,47 Of course, at sufficiently large sizes the bulk structure, in this case hexagonal close-packed, should become most stable, but the energy differences found in this study suggest that the current clusters are far from this limit.…”

“…This paper should be seen in the context of a growing research program that has sought to understand how the observed structures for metal clusters depend on the form of the many-body potential. 11,17,38,46,47 Even for simple potentials of the embedded-atom (or glue) form (Eq. 2) this leads to significant complexity.…”

“…Examples have been found for model clusters interacting with longranged pair potentials, 1,2 and a wide variety of metal clusters. 3,4,5,6,7,8,9,10,11,12,13,14,15,16 For some of these examples, these disordered clusters appear at sizes between the magic numbers for the usual icosahedral, decahedral or face-centred-cubic (fcc) forms, that are typically most stable for materials that are close-packed for bulk; 10,13,14,15 i.e. the disordered structures are more stable than ordered structures with incomplete outer layers.…”

Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects

“…2 See Raoult et al (1989b), Cleveland and Landman (1991), Uppenbrink and Wales (1992), Turner et al (2000), , Baletto et al (2002b), Doye and Hendy (2003) and Section III.E for details on some specific systems.…”

Thermodynamic Peculiarity of Vibrational Activation of Chemical Compound Melts

“…Число способов организации дисклинаций в по-литетраэдрических упаковках или введения дис-клинаций в многогранник {3,3,5} огромно [28]. Сле-довательно, большая конфигурационная энтропия жидкости связана с множеством всех политетраэ-дрических состояний.…”