Particle Swarm Predictions of a SrB8 Monolayer with 12-Fold Metal Coordination

Xin Qu; Lihua Yang; Jian Lv; Yu Xie; Jinghai Yang; Yukai Zhang; Yanchao Wang; Jijun Zhao; Zhongfang Chen; Yanming Ma

doi:10.1021/jacs.1c13654

Particle Swarm Predictions of a SrB₈ Monolayer with 12-Fold Metal Coordination

J Am Chem Soc. 2022 Jun 29;144(25):11120-11128. doi: 10.1021/jacs.1c13654. Epub 2022 Jun 16.

Authors

Xin Qu^{1

2}, Lihua Yang^{1

2}, Jian Lv¹, Yu Xie¹, Jinghai Yang², Yukai Zhang², Yanchao Wang¹, Jijun Zhao³, Zhongfang Chen⁴, Yanming Ma¹

Affiliations

¹ International Center for Computational Method and Software, State Key Laboratory of Superhard Materials, Key Laboratory of Physics and Technology for Advanced Batteries, Ministry of Education, College of Physics, Jilin University, Changchun 130012, China.
² Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, Key Laboratory of Preparation and Application of Environmental Friendly Materials, College of Physics, Jilin Normal University, Changchun 130103, China.
³ Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Dalian 116024, China.
⁴ Department of Chemistry, University of Puerto Rico, Rio Piedras Campus, San Juan, Puerto Rico 00931, United States.

PMID: 35709383
DOI: 10.1021/jacs.1c13654

Abstract

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 B₈ units are forming the boron monolayer consisting of B₁₂ rings, and the Sr atoms are embedded at the center of these B₁₂ rings, leading to the Sr@B₁₂ 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 B₁₂ 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.