Koskinen Pekka, Abidi Kameyab Raza
Nanoscience Center, Department of Physics, University of Jyväskylä 40014 Jyväskylä Finland
Nanoscale Adv. 2025 Apr 11;7(11):3426-3431. doi: 10.1039/d5na00078e. eCollection 2025 May 27.
Atomically thin metallenes have properties attractive for applications, but they are intrinsically unstable and require delicate stabilization in pores or other nano-constrictions. Substrates provide solid support, but metallenes' essential properties can only be retained in weak physisorption. Here, we study 45 physisorbed, atomically thin metallene structures in flat and buckled lattices using a sequential multi-scale model based on density-functional theory calculations. The lattices are mostly buckled but flat for a handful of elements such as Na, K, Rb, Ag, Au, and Cd, depending on physisorption strength. Moreover, under certain conditions, the structure can be controlled by applying biaxial tensile stress parallel or an electric field normal to the surface. The stress reduces the threshold of adhesion strength required to flatten a buckled lattice, and the electric field can be used to increase that threshold controllably. Our results help provide fundamental information about the structures of physisorbed metallenes and suggest means to control them at will by suitable substrate choice or tuning of experimental parameters.
原子级薄的金属烯具有吸引人的应用特性，但它们本质上不稳定，需要在孔隙或其他纳米限制结构中进行精细的稳定化处理。基底提供了固体支撑，但金属烯的基本特性只能在弱物理吸附中得以保留。在此，我们使用基于密度泛函理论计算的顺序多尺度模型，研究了45种在平面和褶皱晶格中物理吸附的原子级薄金属烯结构。晶格大多是褶皱的，但对于少数几种元素，如钠、钾、铷、银、金和镉，根据物理吸附强度的不同，晶格是平面的。此外，在某些条件下，可以通过施加平行的双轴拉伸应力或垂直于表面的电场来控制结构。该应力降低了使褶皱晶格变平所需的粘附强度阈值，而电场可用于可控地提高该阈值。我们的结果有助于提供有关物理吸附金属烯结构的基础信息，并提出通过合适的基底选择或实验参数调整来随意控制它们的方法。
