Domain boundary formation in helical multishell gold nanowire

Abstract

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.

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

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Cited by in corpus (4)

• Efficient and Accurate Linear Algebraic Methods for Large-scale Electronic Structure Calculations with Non-orthogonal Atomic Orbitals
• Solution of the $k$-th eigenvalue problem in large-scale electronic structure calculations
• A hierarchical research by large-scale and ab initio electronic structure theories -- Si and Ge cleavage and stepped (111)-2x1 surfaces --
• Novel linear algebraic theory and one-hundred-million-atom quantum material simulations on the K computer