Fundamental Chemistry Department, Universidade Federal de Pernambuco, Av. Prof. Moraes Rego, 1235, Cidade Universitária, Recife, Pernambuco, 50.670-901, Brazil.
Chemistry Department, Universidade Federal da Paraíba, Jardim Universitário s/n, Castelo Branco, João Pessoa, Paraíba, 58.051-900, Brazil.
J Mol Model. 2020 Oct 24;26(11):317. doi: 10.1007/s00894-020-04576-1.
Alloy clusters of NaLi (4 ≤ x + y ≤ 10) are studied by exploring the potential energy surface in the ab initio MP2 level with the support of a quantum genetic algorithm (QGA). In some cases, the structures have been also refined with DFT and coupled-cluster methods. The general trends of sodium-lithium structures are in line with previous studies. The ionization potentials and polarizabilities to all structures were calculated with MP2 method and the average error between these two properties compared with experimental data was 6% and 13%, respectively. The topological analysis based on quantum theory of atoms in molecules (QTAIM) showed that by increasing the cluster size of the diatomic system there was a decrease of atomic interaction energies. The degree of degeneracy from D3BIA aromaticity index and the analysis of the atomic charges showed the influence (by charge transfer) of the chemical element in lower quantity in the cluster with respect to the other atoms. Our achievements of comparing our theoretical results with available experimental data have demonstrated that our approach can also predict satisfactorily quantum atomic and alloy clusters properties, at least, for low nuclearities.
采用量子遗传算法（QGA）在从头算 MP2 水平上研究了 NaLi（4≤x+y≤10）的合金团簇。在某些情况下，还使用 DFT 和耦合簇方法对结构进行了优化。钠-锂结构的总体趋势与以前的研究一致。使用 MP2 方法计算了所有结构的电离势和极化率，这两个性质与实验数据的平均误差分别为 6%和 13%。基于原子分子量子理论（QTAIM）的拓扑分析表明，随着双原子体系团簇尺寸的增加，原子相互作用能降低。从 D3BIA 芳香性指数的简并度和原子电荷分析表明，在团簇中，化学元素的数量较少会对其他原子产生影响（通过电荷转移）。我们将理论结果与现有实验数据进行比较的结果表明，我们的方法至少可以对低核数的量子原子和合金团簇性质进行满意的预测。
