Evidence of kinetic trapping in clusters of C60 molecules

2019-12-03 02:54:50

potential dynamics structures C60 kinetic

责任者: Baletto, F.;Doye, J.P.K.;Ferrando, R. 单位: Dipt. di Fisica, Genoa Univ., Italy 来源出处: Physical Review Letters(Phys. Rev. Lett. (USA)),2002/02/18,88(7):075503-1 摘要: Molecular dynamics simulations of the growth of nanoclusters of C60 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 关键词: fullerenes;molecular dynamics method;nanostructured materials;potential energy functions;kinetic trapping evidence;fullerenes;MDM;molecular dynamics simulations;nanoclusters growth;magic numbers;Mackay icosahedra;kinetic origin;sticky intermolecular potential;C60