Theoretical Study of Functionalized 2D Monolayers with Noble Metal Wires

The interaction of atomic wires (Cu, Ag, Au, and Pt) with planar (graphene and h-BN) and non-planar (silicene and phosphorene) monolayers was investigated. The results, based on van der Waals–corrected density functional theory, show that the adsorption of atomic wires is relatively stronger on non-planar monolayers compared to planar ones, with h-BN consistently being the weakest adsorbing monolayer. The Pt and Cu atomic wires exhibit strong to moderate interaction with the monolayers, while the Ag wire consistently shows the weakest interaction with the 2D monolayers. This has resulted in distinct electronic properties for the functionalized 2D monolayers. Specifically, Pt-functionalized monolayers showed relatively higher conductance, while planar-functionalized monolayers exhibited enhanced quantum capacitance. These distinct properties can be attributed to the dissimilar hybridization between the metal d-orbitals (fully or partially filled) and the orbitals of the 2D monolayers.