论文标题
部分可观测时空混沌系统的无模型预测
Unusual electronic properties of sub-nanosized magnesium clusters
论文作者
论文摘要
The electronic parameters and, in particular, the isotropic electrostatic polarizability (IEP) of sub-nanoscale magnesium clusters were studied in an expanded set of 1237 structurally unique isomers found in the course of direct global DFT optimization of the structure of Mg2-Mg32 clusters at the BP86 level, as well as using global optimization based on DFT-calibrated MTP potential for some larger structures.在相同DFT水平上极化性的计算揭示了IEP的异常特性 - 最有利的异构体对聚类核的IEP的依赖性n是线性的，其相关系数是线性的，并且其对每个n的值接近给定核的所有最小值中的最小值。这些特征是在群集结构上独立发生的，该集群结构允许假设群集结构的能量有利性连接到其极化性。讨论了观察到的依赖性，其对量子化学的重要性以及实际应用的可能性的可能解释。
The electronic parameters and, in particular, the isotropic electrostatic polarizability (IEP) of sub-nanoscale magnesium clusters were studied in an expanded set of 1237 structurally unique isomers found in the course of direct global DFT optimization of the structure of Mg2-Mg32 clusters at the BP86 level, as well as using global optimization based on DFT-calibrated MTP potential for some larger structures. The calculation of the polarizability at the same DFT level reveals an unusual property of the IEP - the dependence of the IEP of the most favorable isomers on the cluster nuclearity n is linear with a high correlation coefficient, and its value for each n is close to the minimum value among all found isomers of a given nuclearity. These features take place independently on the cluster structure which allows hypothesizing that the energetic favorability of a cluster structure is connected to their polarizability. A possible explanation of the observed dependence, its significance for quantum chemistry, and the possibility of practical application are discussed.
