Determining the atomic coordination number in the structure of β12 borophene on Ag(111) via X-ray photoelectron diffraction analysis

This study investigates the electronic properties of the borophene β12 phase on Ag(111) and correlates them with specific structural features by combining high-resolution core-level photoelectron spectroscopy, X-ray photoelectron diffraction, and density functional theory-based calculations. We establish a link between the atomic coordination number of the non-equivalent B atoms in the β12 unit cell and the observed spectroscopic signatures in the B 1s spectrum. This finding is conclusively proven by photoelectron diffraction, which confirms that this polymorph exhibits minimal corrugation on Ag(111). These results contribute to a deeper understanding of the properties of various borophene structures on metallic substrates and may stimulate further studies in realizing nanoscaled structures where the atomic coordination number plays a central role.