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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Validation of density functional methods for the calculation of small gold clusters
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Validation of density functional methods for the calculation of small gold clusters

机译：密度泛函方法在小金团簇计算中的验证

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摘要

The performance of various density functional theory methods on the geometries and energetics of Au_2, Au_3, Au_4, and Au_5 has been systematically evaluated. The results were compared with those from experiments or high-level wave function theory methods. In the present study, spin-orbit (SO) coupling was considered. It was found that SO coupling plays a very important role in the calculation of both the atomization energies and relative stability of the isomers of gold clusters. Functionals including SO coupling effect will overestimate the atomization energies of gold clusters compared with those just including the scalar relativistic (SC) effect. On the other hand, hybrid functionals will underestimate the atomization energies compared with those of the corresponding pure functionals. For the calculation of the relative stability of the different isomers, many functionals not including SO coupling will predict the wrong stability order. In addition, SO correction to the atomization energy of the cluster (ΔE_(SO)) has a weak dependence on the choice of functional. A linear relationship was established between ΔE_(SO) and the number of Au atoms and Au-Au bonds in the cluster. The relationship indicates that inclusion of SO coupling will favor the isomer with more Au-Au bonds. Among all of the functionals evaluated, the SO TPSSh method has the best overall performance, and SC M06-L also performs well, although it predicts that the two isomers of Au_3 are almost degenerate in energy.
机译：已经系统地评估了各种密度泛函理论方法对Au_2，Au_3，Au_4和Au_5的几何形状和能量学的性能。将结果与实验或高级波函数理论方法的结果进行比较。在本研究中，考虑了自旋轨道（SO）耦合。已经发现，SO偶联在金原子团的雾化能和相对稳定性的计算中都起着非常重要的作用。与仅包括标量相对论（SC）效应的功能相比，包括SO耦合效应的功能将高估金簇的雾化能量。另一方面，与相应的纯官能团相比，混合官能团会低估雾化能。为了计算不同异构体的相对稳定性，许多功能（不包括SO偶联）将预测错误的稳定性顺序。另外，对团簇的雾化能量（ΔE_（SO））的SO校正对功能选择的依赖性较弱。建立了ΔE_（SO）与簇中Au原子数和Au-Au键数之间的线性关系。该关系表明，包含SO偶联将有利于具有更多Au-Au键的异构体。在所有评估的功能中，SO TPSSh方法具有最佳的总体性能，并且SC M06-L也表现良好，尽管它预测Au_3的两个异构体几乎都退化了能量。

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