Domain boundary formation in helical multishell gold nanowire

Details Domain boundary formation in helical multishell gold nanowire Domain boundary formation in helical multishell gold nanowire

2009-03-10

arxiv.org/abs/0903.1819v2

J. Phys.: Condens. Matter 21, 272201 (7pp) (2009) [free access]

Physics

Condensed Matter

Materials Science

10 pages, 4 figures. A PDF file in better graphics and several movie files are available at http://fujimac.t.u-tokyo.ac.jp/lse

Scientific paper

10.1088/0953-8984/21/27/272201

Helical multishell gold nanowire is studied theoretically for the formation mechanism of helical domain boundary. Nanowires with the wire length of more than 10 nm are relaxed by quantum mechanical molecular dynamics simulation with tight-binding form Hamiltonian. In results, non-helical nanowires are transformed into helical ones with the formation of atom pair defects at 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 wire surface and the energy loss of the defect formation. A simple energy scaling theory gives a general discussion of domain boundary formation.

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