Domain boundary formation in helical multishell gold nanowires.

Helical multishell gold nanowires are studied theoretically for the formation mechanism of the helical domain boundary. Nanowires with a wire length of more than 10 nm are relaxed by quantum mechanical molecular dynamics simulation with a tight-binding form Hamiltonian. In the results, non-helical nanowires are transformed into helical ones with the formation of atom pair defects at the domain boundary, where the defective atom pair is moved from an inner shell. Analysis of local electronic structure shows a competitive feature of the energy gain of reconstruction on the wire surface and the energy loss of the defect formation. A simple energy scaling theory gives a general explanation of domain boundary formation.