First-principles study of the geometry of Ag nanowires growing on a self-assembled Bi nanoline

Epitaxial Ag nanowires on a self-assembled Bi nanoline on the Si(001) surface are examined for their geometry and energetic stability at the level of the generalized-gradient approximation. The orientations examined are Ag(001)[100], Ag(110)[100], Ag(111)[110], and Ag(001)[110], where the indices refer to the plane and the direction parallel to the Si(001) surface and the Bi nanoline, respectively. The wires are found to have mostly bulklike structure, except that Ag(001) monolayers undergo extensive reconstruction. The calculated electronic band structure indicates that the Ag wires are metallic wires. Particularly stable among the wires are the Ag(111) wires, having a coincident site lattice interface with the Bi nanoline. The energetic stability generally improves with thickness, indicating that Ag grows through three-dimensional nucleation on the Bi nanoline.