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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Ab Initio Analysis of Silicon Nano-Clusters
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Ab Initio Analysis of Silicon Nano-Clusters

机译：硅纳米簇的从头算分析

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Several silicon nanoclusters (Si_n, with n in the range 1-96) electronic and charge states are calculated using sophisticated compound methods, such as G1-G4, CBS, and W1, as well as using a flavor of density functional theory with a variety of basis sets. Results are compared with very precise experimental data when available. The B3PW91 hybrid functional yields results of comparable quality with all compound procedures, especially for bond energies, which systematically improve as the size of the basis set is increased. For the very small clusters, we used basis sets containing up to 131 basis functions per Si, which included up to two sets of h- functions. All ionization potentials, electron affinities, and dissociation energies are in good agreement with the experimental results. We perform calculations of the biggest clusters, up to Si_(96), using B3PW91/6-31G(d). We calculate second derivatives and thus the vibrational spectra for all clusters, and we generate harmonic force fields for molecular dynamics calculations with these nanoclusters.
机译：使用复杂的复合方法（例如G1-G4，CBS和W1）以及多种密度函数理论来计算多个硅纳米簇（Si_n，n在1-96范围内）的电子态和电荷态基础集。将结果与非常精确的实验数据（如果有）进行比较。 B3PW91杂合功能在所有复合程序中都能得到可比的质量结果，尤其是对于键能，随着基数集的增加，其系统地提高。对于非常小的簇，我们使用的基集每个Si包含多达131个基函数，其中包括多达两组h函数。所有的电离势，电子亲和力和离解能都与实验结果非常吻合。我们使用B3PW91 / 6-31G（d）对最大聚类进行计算，直到Si_（96）。我们计算了所有簇的二阶导数，进而计算了振动光谱，并使用这些纳米团簇产生了用于分子动力学计算的谐波力场。

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