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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Prediction of Structures and Atomization Energies of Coinage Metals, (M)(n), n < 20: Extrapolation of Normalized Clustering Energies to Predict the Cohesive Energy
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Prediction of Structures and Atomization Energies of Coinage Metals, (M)(n), n < 20: Extrapolation of Normalized Clustering Energies to Predict the Cohesive Energy

机译：凝固金属结构和雾化能量的预测，（m）（n），n <20：正常化聚类能量的外推预测凝聚力

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摘要

The geometries of the group 11 coinage metals (n = 2-20) were optimized to determine the lowest energy isomers for each cluster size, singlets for even numbers and doublets for odd numbers. For copper and silver, 2-D (planar) geometries were favored up to n = 6. For gold, 2D (planar) geometries were favored up to n = 13. Normalized clustering energies were plotted as a function of cluster size (n(-1/3), for n = 4-20) with various DFT functionals and the CCSD(T)-F12b method and were extrapolated to predict the bulk cohesive energy. In the case of copper and silver, there is excellent agreement between the cohesive energies predicted at the CCSD(T)-F12b level of theory and the experimental values. For gold, the CCSD(T)-F12b values needed to be corrected for spin-orbit relativistic effects to obtain good agreement with experiment. Electronic properties including the HOMO-LUMO gaps for the even clusters and the spin densities for the odd clusters were calculated. The lowest gap is predicted to occur for n = 16 where the HOMO and LUMO are very similar in shape.
机译：优化了第11组成因金属（n = 2-20）的几何形状，以确定每个簇大小的最低能量异构体，单个单位，用于奇数的数量和双峰。对于铜和银，2-D（平面）几何形状最多受到n = 6。对于金，2D（平面）几何形状受到N = 13.靶向聚类能量被绘制为簇大小的函数（n（ -1/3），对于n = 4-20），具有各种DFT功能和CCSD（T）-F12B方法，并推断以预测散装粘性能量。在铜和银的情况下，在CCSD（T）-F12B理论水平和实验值的CCSD（T）-F12B水平和实验值之间存在良好的一致性。对于黄金，CCSD（T）-F12B值需要纠正旋转轨道相对论效应，以获得与实验良好的协议。计算包括偶数簇的Homo-Lumo间隙的电子特性和奇数集群的旋转密度。预测最低间隙以发生N = 16，其中HOMO和LUMO的形状非常相似。

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