Molecular dynamics simulations of the growth of nanoclusters of C-60 provide convincing evidence that experimental magic numbers, which are associated with structures based on Mackay icosahedra, are of kinetic origin. This finding resolves a long-standing contradiction between the experimental observations and the theoretically predicted most stable structures. Our results show that, even if a sticky intermolecular potential energetically disfavors icosahedral structures, the latter are frequently produced because the stickiness of the potential itself enhances kinetic trapping phenomena.
Evidence of kinetic trapping in clusters of C-60 molecules
Ferrando R
2002
Abstract
Molecular dynamics simulations of the growth of nanoclusters of C-60 provide convincing evidence that experimental magic numbers, which are associated with structures based on Mackay icosahedra, are of kinetic origin. This finding resolves a long-standing contradiction between the experimental observations and the theoretically predicted most stable structures. Our results show that, even if a sticky intermolecular potential energetically disfavors icosahedral structures, the latter are frequently produced because the stickiness of the potential itself enhances kinetic trapping phenomena.File in questo prodotto:
Non ci sono file associati a questo prodotto.
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.


