Validation of Theoretical Methods for the Structure and Energy of Aluminum Clusters
Validation of Theoretical Methods for the Structure and Energy of Aluminum Clusters
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DOI：
10.1021/jp0370223
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发表时间：
2004-03
影响因子：
3.3
通讯作者：
N. E. Schultz;G. Staszewska;P. Staszewski;D. Truhlar
中科院分区：
文献类型：
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作者：
N. E. Schultz;G. Staszewska;P. Staszewski;D. Truhlar
我们用几种多级方法计算了铝团簇（Al 2 − Al 7）的原子化能，包括MCG 3/3和G3 X，这些方法以前已经证明可以提供高精度的原子化能。我们使用的结果来测试一些混合密度泛函理论（HDFT）的方法，发现PBE 0方法是最好的协议与准确的方法。然后，我们使用PBE 0/MG 3方法开发了一个更广泛的小铝团簇能量数据集（Al 2-Al 13），这被用来测试一些半经验方法，特别是奥斯汀模型1（AM 1），修正的微分重叠忽略（MNDO），修正的微分重叠正交化中间忽略（MSINDO），有和没有d-函数，参数化模型3（PM 3），和紧束缚总能量（TBTE）方法，的几何形状，能量，和Al团簇的多重性。AM 1模型和MSINDO模型是目前最精确的半经验能量学方法，PM 3模型是最精确的半经验能量学方法。
We calculated the atomization energy of aluminum clusters (Al2−Al7) with several multilevel methods, including MCG3/3 and G3X, that have been previously shown to provide high accuracy for atomization energies. We used the results to test a number of hybrid density functional theory (HDFT) methods and found that the PBE0 method is in best agreement with the accurate methods. We then used the PBE0/MG3 method to develop a more extensive data set for the energies of small aluminum clusters (Al2−Al13), and this was used to test a number of semiempirical methods, in particular Austin model 1 (AM1), modified neglect of differential overlap (MNDO), modified symmetric-orthogonalized intermediate neglect of differential overlap (MSINDO) with and without d-functions, parametrized model 3 (PM3), and the tight-binding total energy (TBTE) method, for geometries, energies, and multiplicities of Al clusters. The AM1 model and MSINDO model are the most accurate of the semiempirical methods for energetics, and PM3 is the m...