铝纳米团簇的表面结构与凝固形态
Surface structure and solidification morphology of aluminum nanoclusters
摘要：
采用经典的分子动力学模拟方法，结合嵌入原子势，研究了Al纳米团簇Aln（n = 256，604，1220和2048）的表面结构和凝固形貌.发现Al团簇表面由（111）和（001）晶面组成。(110)在我们的模拟中，在Al团簇表面没有发现晶面。在较小的Al团簇（n = 256和604）的表面上，（111）晶面占主导地位。在较大的Al团簇（n = 1220和2048）中，（111）晶面仍占优势，但（001）晶面也不能忽略。团簇（111）/（001）表面的原子密度小于或大于体表面的相应值。对总表面积和表面能的计算分析表明，当（001）晶面占总表面积的25%时，理想Al纳米团簇的总表面能最小。我们预测，熔化的铝团簇在平衡凝固后将是一个截顶八面体。
英文摘要：
Classical molecular dynamics simulation with embedded atom method potential had been performed to investigate the surface structure and solidification morphology of aluminum nanoclusters Aln (n = 256, 604, 1220 and 2048). It is found that Al cluster surfaces are comprised of (111) and (001) crystal planes. (110) crystal plane is not found on Al cluster surfaces in our simulation. On the surfaces of smaller Al clusters (n = 256 and 604), (111) crystal planes are dominant. On larger Al clusters (n = 1220 and 2048), (111) planes are still dominant but (001) planes can not be neglected. Atomic density on cluster (111)/(001) surface is smaller/larger than the corresponding value on bulk surface. Computational analysis on total surface area and surface energies indicates that the total surface energy of an ideal Al nanocluster has the minimum value when (001) planes occupy 25% of the total surface area. We predict that a melted Al cluster will be a truncated octahedron after equilibrium solidification.
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