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Simulations of metal nanowires
Author(s) -
Elizondo S. L.,
Mintmire J. W.
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20661
Subject(s) - nanowire , nanostructure , tube (container) , metal , electronic structure , materials science , nanotechnology , focus (optics) , chemistry , computational chemistry , physics , composite material , optics , metallurgy
First‐principles calculations of the electronic structure of silver infinite nanotubes, chains, and nanowires are reported. For the purpose of this study, the focus is on two specific types of silver nanostructure. We have calculated the electronic structures for the silver (2,3) and the silver (3,4) extended nanostructures. For the (2,3) structure, we modeled the single‐walled tube, and for the (3,4) structure, we modeled the hollow single‐walled tube, as well as the tube with a linear chain inserted along the tube axis. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005