A Possible Reaction Pathway to Fabricate a Half‐Metallic Wire on a Silicon Surface

Abstract Based on first‐principles electronic structure calculations and molecular dynamics simulations, a possible reaction pathway for fabricating half‐metallic Mo‐borine sandwich molecular wires on a hydrogen‐passivated Si(001) surface is presented. The molecular wire is chemically bonded to the silicon surface and is stable up to room temperature. Interestingly, the essential properties of the molecular wire are not significantly affected by the Si substrate. Furthermore, their electronic and magnetic properties are tunable by an external electric field, which allows the molecular wire to function as a molecular switch or a basic component for information storage devices, leading to applications in future molecular electronic and spintronic devices.