AI 中文总结
该研究基于密度泛函理论，揭示Rh、Pd等的超薄(110)二维贵金属片层的结构转变由Bell-Evans-Polanyi原理主导，明确其亚稳态极限的临界厚度。
AI 中文摘要
采用密度泛函理论，我们预测Rh、Pd、Ag和Ir的超薄(110)片层倾向于通过晶格收缩转变为对应的(100)片层。研究揭示转变势垒与(110)和(100)片层的能量差之间存在近似线性关系，表明Bell-Evans-Polanyi（BEP）原理起主导作用。此外，这些金属的临界厚度也由BEP原理描述：低于该厚度时，(110)片层不再处于亚稳态，会发生自发结构转变。
英文摘要
Using density functional theory, we predict that ultrathin (110) sheets of Rh, Pd, Ag, and Ir tend to transform into their (100) counterparts via lattice contraction. An approximately linear relationship between the transformation barrier and the energy difference between (110) and (100) sheets is revealed, demonstrating that the Bell-Evans-Polanyi (BEP) principle dominates. Furthermore, the critical thicknesses for these metals are also described by the BEP principle: below these thicknesses, the (110) sheets are no longer metastable and undergo spontaneous structural transformation.
