ABSTRACT

We theoretically propose a self-assembly technique for fabrication of one-dimensional heterogeneous molecular wires on the dangling-bond (DB) wire generated on a H-passivated Si(001) surface. We here choose pyridine and borine as the Lewis base and acid molecules, respectively. Our first-principles density-functional calculations suggest that pyridine which selectively bonds to the down Si atom is needed to dose to the DB wire before borine dosing, resulting in formation of the pyridine-borine wire.