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First principles calculations of the relaxed structural and electronic properties of Cu nanobelts

First principles calculations of the relaxed structural and electronic properties of Cu nanobelts Calculations have been performed for the relaxed structural and electronic properties of Cu nanobelts with the cross-section 3×5, 3×7, 3×9 and 3×11 atomic layers, using the first-principles projector-augmented wave (PAW) potential within the density functional theory (DFT) framework. For all four size Cu nanobelts, most atoms relax inward, and the farther an atom is from the center of the nanobelt, the larger is the amount of inward relaxation and the smaller the total electronic charge. Compared with the (001) plane of Cu bulk crystal, a metallic (delocalized) bonding character obviously appears along the surface atoms as well as along the surface atoms and their first nearest neighbor atoms. The decrease in the coordination number and thus the decrease in restrictions for atoms distant from the center of the nanobelt lead most electrons to range in the higher energy region of the occupancy state. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png The European Physical Journal B - Condensed Matter and Complex Systems Springer Journals

First principles calculations of the relaxed structural and electronic properties of Cu nanobelts

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References (40)

Publisher
Springer Journals
Copyright
Copyright © 2010 by EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg
Subject
Physics; Solid State Physics; Fluid- and Aerodynamics; Statistical Physics, Dynamical Systems and Complexity; Physics, general; Condensed Matter Physics
ISSN
1434-6028
eISSN
1434-6036
DOI
10.1140/epjb/e2010-10243-5
Publisher site
See Article on Publisher Site

Abstract

Calculations have been performed for the relaxed structural and electronic properties of Cu nanobelts with the cross-section 3×5, 3×7, 3×9 and 3×11 atomic layers, using the first-principles projector-augmented wave (PAW) potential within the density functional theory (DFT) framework. For all four size Cu nanobelts, most atoms relax inward, and the farther an atom is from the center of the nanobelt, the larger is the amount of inward relaxation and the smaller the total electronic charge. Compared with the (001) plane of Cu bulk crystal, a metallic (delocalized) bonding character obviously appears along the surface atoms as well as along the surface atoms and their first nearest neighbor atoms. The decrease in the coordination number and thus the decrease in restrictions for atoms distant from the center of the nanobelt lead most electrons to range in the higher energy region of the occupancy state.

Journal

The European Physical Journal B - Condensed Matter and Complex SystemsSpringer Journals

Published: Nov 1, 2010

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