Zhang Qingyue, Gao Yang, Wang Rui, Zhu Yu, Xie Weiyu, Schreckenbach Georg, Wang Zhigang
Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China.
Chem Commun (Camb). 2020 Dec 4;56(93):14681-14684. doi: 10.1039/d0cc05319h. Epub 2020 Nov 9.
In this work, we report the potential energy surface between superatoms (SPES) based on first-principles theory. The calculations show that superatoms have SPES crossing behavior between different electronic states similar to an atomic potential energy surface (PES). However, unlike atoms, the relative rotation between superatoms results in new dimensions for the SPES. The rotation is divided into two types, around the direction of the line between two superatoms and perpendicular to it. At the equilibrium distance, the former rotation results in maximum energy and charge changes of 0.03 eV and 10 e respectively. However, the latter rotation yields changes that are 17 times and 7 times those of the former. These findings help promote the understanding of intermolecular interactions, and will contribute to the bottom-up superatomic-based assembly of novel materials.
在这项工作中，我们基于第一性原理理论报道了超原子之间的势能面（SPES）。计算结果表明，超原子在不同电子态之间具有类似于原子势能面（PES）的SPES交叉行为。然而，与原子不同的是，超原子之间的相对旋转为SPES带来了新的维度。这种旋转分为两种类型，一种是围绕两个超原子之间连线的方向，另一种是与之垂直的方向。在平衡距离处，前一种旋转导致的最大能量和电荷变化分别为0.03 eV和10 e。然而，后一种旋转产生的变化分别是前一种的17倍和7倍。这些发现有助于增进对分子间相互作用的理解，并将有助于基于超原子的新型材料的自下而上组装。
