Electronic Structure and Bond Relaxation at Na/Ta(110) Interfaces and 1D‐Chain and 2D‐Ring Ta Metal Structures on Na(110)

Abstract

Combining bond–band–barrier (BBB), density‐functional theory (DFT) and zone‐selective electron spectroscopy (ZES) correlations, we investigate the bonding mechanisms at Na/Ta(110) and Ta/Na(110) interfaces. When the Ta metal coverage on the Na(110) surface is increased from 7/9 ML to 8/9 ML, the Ta surface distribution changed from one‐dimensional chains to two‐dimensional ring structures. Moreover, the Ta‐induced shifts in the surface binding energy (BE) on the Na(110) surface were dominated by quantum entrapment, whereas the Na‐induced shifts in the BE on the Ta(100) surface are dominated by polarization. DFT calculations reveal that the Ta atomic chain is more stable than the structure of the Ta atomic ring. The adsorption of Ta atoms on the Na(110) surface is more stable than the structure of the Na atoms adsorbing on the Ta(110) surface. The 1D chain formations and 2D ring structures on the Na(110) surface are identified and explained in this paper.