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Albeit its chemical inertness, rare gas doping can substantially enhance the quantum size effect of nanocrystals, yet little attention has been paid on this fascination and the mechanism behind remains unclear. Here, we show that the rare gas dopant breaks bonds of its neighboring atoms, which effects the same to atomic under-coordination on the bond strain, energy quantum entrapment, and valence electron polarization of Li and Na clusters. Consistency between density functional theory calculation and the bond-order-length-strength correlation prediction revealed that the bond strain by 16.86% and 21.12% before and after He doping for Na30 clusters. Observations suggest an effective yet simple means to modulate the physical properties by doping the inert gases. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]