Self-Termination of Borophene Edges

Due to boron’s unique bonding nature, planar boron materials, including borophenes, boron nanoclusters, and nanoribbons, show very puzzling features, especially the superior stability of the free-standing planar boron edges. Here, we present a systematic investigation of the bonding configurations of various edges of borophene. Because of the flexibility of forming either three-center two-electron (3c-2e) or two-center two-electron bonds (2c-2e), an edge of borophene tends to be self-terminated by adopting a different bonding configuration at the edge from that in bulk. Among various borophene edge types, the double-chain-terminated flat edge is found to be significantly stable. As a consequence, we found that the double- and triple-chain borophene nanoribbons with a triangular lattice and wider ribbons with hexagonal holes in the central area are more stable than the quadruple-chain borophene nanoribbon. This study greatly deepens our understanding of the bonding configurations, electronic properties, and stabilities of planar boron nanostructures and paves the way for the rational design and synthesis of various boron materials. © 2024 The Authors. Published by American Chemical Society