Fragmentation of silicon microclusters: A molecular-dynamics study.
Fragmentation of silicon microclusters: A molecular-dynamics study.
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DOI：
10.1103/physrevb.35.6222
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发表时间：
1987-04
期刊：
影响因子：
--
通讯作者：
Feuston;Kalia;Vashishta
中科院分区：
文献类型：
--
作者：
Feuston;Kalia;Vashishta
本文采用Stillinger-Weber三体相互作用势，对Si/sub N/团簇（N = 2- 14）进行了详细的分子动力学（MD）研究。我们调查所有潜在的机械稳定的结构访问的系统在平衡状态。结果表明，由布卢姆菲尔德、弗里曼和布朗的光致碎裂实验确定的幻数、异常稳定的有限温度团簇Si/sub 4/、Si/sub 6/和Si/sub 10/的存在依赖于高能束缚结构的拓扑结构和能量，而不是零温下的结构和基态能量.
A detailed molecular-dynamics (MD) study has been performed to (i) enumerate ground-state and finite-temperature structures and (ii) investigate the nature of fragmentation for Si/sub N/ clusters (N = 2--14), using the Stillinger-Weber three-body interaction potential. We investigate all underlying mechanically stable structures visited by the system in the equilibrium state. Results indicate that the presence of magic numbers, unusually stable finite-temperature clusters Si/sub 4/, Si/sub 6/, and Si/sub 10/ as determined by the photofragmentation experiment of Bloomfield, Freeman, and Brown is dependent upon the topology and energetics of high-energy bound structures rather than upon the structure and ground-state energies at zero temperature.