Bilayer B54, B60, and B62 Clusters in a Universal Structural Pattern

Boron nanoclusters and few-layer borophenes have received considerable attention in recent years due to their unique structural and bonding patterns. Based on extensive global searches and density-functional theory calculations, we present herein the possibility of a new series of bilayer medium-sized boron clusters includingC(2)B(54)(I),C2hB60(II), andC(1)B(62)(III) in a universal structural pattern, with one, two, and three B(6)hexagonal windows on the waist around a B(38)bilayer hexagonal prism at the center, respectively. Detailed orbital and bonding analyses indicate that these three-dimensional aromatic bilayer clusters follow the sigma + pi double delocalization bonding pattern, with three or four effective interlayer B-B sigma-bonds formed to further stabilize the system. The IR, Raman, and UV/Vis spectra of the bilayer species are theoretically simulated to facilitate their future spectral characterizations.