Particle Swarm Predictions of a SrB8 Monolayer with 12-Fold Metal Coordination
Particle Swarm Predictions of a SrB8 Monolayer with 12-Fold Metal Coordination
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具有 12 倍金属配位的 SrB8 单层的粒子群预测
DOI：
10.1021/jacs.1c13654
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发表时间：
2022-06-16
影响因子：
15
通讯作者：
Ma, Yanming
中科院分区：
文献类型：
--
作者：
Qu, Xin;Yang, Lihua;Ma, Yanming
含有平面超配基元的材料极大地丰富了对化学键的基本认识。本文通过第一性原理计算结合全局最小搜索，发现了二维SrB8单分子层，其平面配位数（12）是迄今为止在扩展周期材料中报道的最高的。在SrB8单分子层中，桥接的B-8单元形成了由B-12环组成的硼单分子层，Sr原子嵌入在这些B-12环的中心，从而形成Sr@B-12基序。SrB8单层膜具有良好的热力学、动力学和热稳定性，这主要归功于Sr原子的尺寸与B-12环的空腔之间的几何拟合，以及Sr原子向缺电子硼网络的电子转移。将SrB8单层膜放置在Ag（001）表面，显示出良好的晶格通约性和较小的垂直结构波动，表明其外延生长实验实现的可行性。探讨了SrB8单层膜在金属离子（Li, Na， K）存储方面的潜在应用。
Materials containing planar hypercoordinate motifs greatly enriched the fundamental understanding of chemical bonding. Herein, by means of first-principles calculations combined with global minimum search, we discovered the two-dimensional (2D) SrB8 monolayer, which has the highest planar coordination number (12) reported so far in extended periodic materials. In the SrB8 monolayer, bridged B-8 units are forming the boron monolayer consisting of B-12 rings, and the Sr atoms are embedded at the center of these B-12 rings, leading to the Sr@B-12 motifs. The SrB8 monolayer has good thermodynamic, kinetic, and thermal stabilities, which is attributed to the geometry fit between the size of the Sr atom and cavity of the B-12 rings, as well as the electron transfer from Sr atoms to electron-deficient boron network. Placing the SrB8 monolayer on the Ag(001) surface shows good commensurability of the lattices and small vertical structure undulations, suggesting the feasibility of its experimental realization by epitaxial growth. Potential applications of the SrB8 monolayer on metal ions storage (for Li, Na, and K) are explored.