Structural Evolution of Boron Clusters on Ag(111) Surfaces – From Atomic Chains to Triangular Sheets with Hexagonal Holes

Abstract

Unlike graphene and other 2D materials, borophene is 2D polymorphic with diverse hexagonal holes (HHs)‐triangles ratios and the concentrations of HHs are highly substrate dependent. Here, we systematically explored the evolution of boron cluster on Ag(111) surface, BN@Ag(111) (N=1∼36), to understand the nucleation of 2D boron sheet on metal surface. Our calculation showed that, with the size increasing, the structures of most stable BN clusters undergo an evolution from compact triangular lattice, such as double‐chains or triple‐chains, to the ones with mixed triangular‐hexagonal lattices. The first single‐HH appears at N=12 and the first double‐HH appears at N=27. The stability of large BN clusters with mixed structures is derived from the charge transfer between triangular lattice and the HHs, as well as between the substrates and the BN clusters. Our results provide a deep understanding on the formation of small boron clusters in the initial nucleation stage of borophene growth.

Zagreb connection topological descriptors and structural property of the triangular chain structures

“…Some examples of real structures with triangular chains are shown in figure 2 below. This chain is widely used in the formation of the Structure of triangular cactus [2], Boron Clusters on Ag(111) Surfaces [3], boron triangular nanotubes [4], and boron nanotubes [5], which have immense applications in emission areas and have great applications in corrosive environments or at high temperatures functioning as super capacitors, fuel cells, solid lubricants and batteries. Therefore, it is very important to understand the topology of these structures in order to improve their physical properties.…”