화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.113, No.16, 4598-4603, 2009
Structures of Binary C-60-C-84 Fullerene Clusters
A systematic study of the potential energy global minimum (GM) structures of model binary fullerene clusters of compositions (C-60)n(C-84)(N-n), N <= 24 has been carried out using the basin-hopping method. The stiff Girifalco pair potential is used. We report a novel GM geometry for (C-84)(13) with D-5 geometry. To the best of our knowledge, this is the first reported homogeneous 13-particle cluster whose potential is pairwise additive that has this structure. For homogeneous fullerene clusters larger than N = 13, the dominant packing motif is decahedral. By contrast, for the binary clusters studied, polyicosahedral structures are observed for a broad range of cluster sizes and compositions. It is pointed out how the favorable size ratio reduces strain to produce these packing motifs. For N = 23 and N = 24, we observe a reduced strain "stacked" polyicosahedral motif between the compact polyicosahedral and decahedral stability regions. Mackay-icosahedron based GMs were found for clusters (C-60)(1) (C-84)(N-1), N > 18.