Geometrical and electronic structures of the (5, 3) single-walled gold nanotube from first-principles calculations
arXiv:0707.2495 · doi:10.1103/PhysRevB.71.233403
Abstract
The geometrical and electronic structures of the 4 Å diameter perfect and deformed (5, 3) single-walled gold nanotube (SWGT) have been studied based upon the density-functional theory in the local-density approximation (LDA). The calculated relaxed geometries show clearly significant deviations from those of the ideally rolled triangular gold sheet. It is found that the different strains have different effects on the electronic structures and density of states of the SWGTs. And the small shear strain can reduce the binding energy per gold atom of the deformed SWGT, which is consistent with the experimentally observed result. Finally, we found the finite SWGT can show the metal-semiconductor transition.
arXiv comment11 pages, 4 figures
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