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The geometrical and electronic structures of the 4 {\AA} diameter perfect anddeformed (5, 3) single-walled gold nanotube (SWGT) have been studied based uponthe density-functional theory in the local-density approximation (LDA). Thecalculated relaxed geometries show clearly significant deviations from those ofthe ideally rolled triangular gold sheet. It is found that the differentstrains have different effects on the electronic structures and density ofstates of the SWGTs. And the small shear strain can reduce the binding energyper gold atom of the deformed SWGT, which is consistent with the experimentallyobserved result. Finally, we found the finite SWGT can show themetal-semiconductor transition.

Geometrical and electronic structures of the (5, 3) single-walled gold nanotube from first-principles calculations