Dubrovin Vasilii, Avdoshenko Stanislav M
Leibniz Institute for Solid State and Materials Research Dresden, Dresden, Germany.
J Comput Chem. 2022 Sep 15;43(24):1614-1620. doi: 10.1002/jcc.26962. Epub 2022 Jul 2.
In this report, we study the ordering of C , Sc N@C , and Dy ScN@C molecules on different metallic and dielectric surfaces such as Ag(100), Au(111), and MgO(100). By using DFT techniques, we can classify different types of cage-to-surface arrangements and their relative energies. Using a proposed homogenous sampling of the conformational space for the M N cluster, we determine a potential energy map that is capable of providing a structural distribution for a given energy window. We find that Coulomb interaction is a dominant force that governs the system's stability and order. However, a deep analysis of the charge density rearrangements reveals that even though the integral charges may be considered as a qualitative control parameter, it fails to provide quantitative data due to the importance of spatial characteristics of charge densities.
在本报告中，我们研究了C、Sc N@C和Dy ScN@C分子在不同金属和介电表面（如Ag(100)、Au(111)和MgO(100)）上的排列情况。通过使用密度泛函理论（DFT）技术，我们可以对不同类型的笼-表面排列及其相对能量进行分类。利用为M N团簇提出的构象空间均匀采样方法，我们确定了一个势能图，该图能够为给定能量窗口提供结构分布。我们发现库仑相互作用是支配系统稳定性和有序性的主导力。然而，对电荷密度重排的深入分析表明，尽管积分电荷可被视为一个定性控制参数，但由于电荷密度空间特征的重要性，它无法提供定量数据。
