Tuning the structural and electronic properties and chemical activities of stanene monolayers by embedding 4d Pd: a DFT study.

We have thoroughly investigated the interaction of some gas molecules (CO, NO, NO and NH) with Pd-decorated stanene nanosheets using density functional theory calculations. In this regard, we have considered three patterns for embedding Pd into the stanene monolayer, and then placed gas molecules on the Pd-decorated systems. Initially, we have optimized the structure of the Pd-decorated stanene to obtain its electronic properties.