Lu-Yao Tian

Surface Hydrogenation Strategy for Constructing a 2D B12X2H8 (X = N, P, As) Family with Embedded Aromatic Icosahedral B12 Superatoms

Surface hydrogenation is a key strategy for material modification. The icosahedral B12 superatom, featuring a closed-shell electronic structure and aromatic stability, serves as an ideal building block for 2D functional materials. Using first-principles calculations, we design hi...