T Hoshi and T Fujiwara 2009 J. Phys.: Condens. Matter 21 272201 doi:10.1088/0953-8984/21/27/272201
T Hoshi1,2 and T Fujiwara2,3
Show affiliationsHelical 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.
71.15.Pd Molecular dynamics calculations (Car-Parrinello) and other numerical simulations
Issue 27 (8 July 2009)
Received 11 March 2009, in final form 22 May 2009
Published 4 June 2009
T Hoshi and T Fujiwara 2009 J. Phys.: Condens. Matter 21 272201