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中国物理学会期刊

硅团簇的结构及生长模式——紧束缚分子动力学:Si11—Si32

CSTR: 32037.14.aps.53.592

Structure and growth pattern of Si cluster (n=11—32): a tight-binding molecular dynamics simulation

CSTR: 32037.14.aps.53.592
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  • 采用紧束缚分子动力学模拟硅团簇的结构,通过比较它们的结合能来确定基态结构,最后描绘出不同尺寸所对应的径向分布函数、角分布函数.模拟表明硅团簇在n=27处发生结构转变,从结构图上看,是由扁长结构向近球形结构转变.从径向分布函数图像、键角分布函数图像上也可以得到团簇结构在n=27处发生了变化,结构变得越来越紧密.

     

    By using the tight-binding molecular dynamics (TBMD) method, the structures and energies of the medium-sized silicon clusters (Si11—Si32) have been simulated, and the radial distribution function and bond-angle distribution for different size of clusters have been described in this paper. The structural transform from prolate to near-spherical configurations has been observed at the cluster size n=27 in silicon clusters.

     

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