Division of Chemistry, Graduate School of Science, Hokkaido University, 060-0810 Sapporo, Japan.
J Comput Chem. 2010 Jun;31(8):1699-706. doi: 10.1002/jcc.21457.
Geometry optimization of acetylene clusters (HCCH)(n) in the range of n < or = 55 was carried out with a recently proposed intermolecular potential consisting of Morse potentials, damped dispersion terms, and damped Coulomb terms. The heuristic method developed by the present author was used in the optimization: optimal geometries were searched by using geometry perturbations and subsequent local optimizations. The calculations were repeated until the global minimum was found for each cluster at least three times. The obtained results were analyzed to examine structural evolution of the clusters. The geometries of the clusters with n > or = 25 were similar to the geometry in the cubic crystal of acetylene whereas smaller clusters take icosahedron-based geometries.
对乙炔团簇（HCCH）（n）的范围为 n <或= 55 的几何优化采用了最近提出的由莫尔斯势、阻尼色散项和阻尼库仑项组成的分子间势能。本作者提出的启发式方法用于优化：通过使用几何微扰和随后的局部优化来搜索最佳几何形状。计算重复进行，直到每个团簇至少进行了三次全局最小化搜索。对所得结果进行分析，以检验团簇的结构演变。n >或= 25 的团簇的几何形状与乙炔的立方晶体中的几何形状相似，而较小的团簇则采用基于二十面体的几何形状。
