Physical Sciences and Mathematics Commons^™

Planar-To-Tubular Structural Transition In Boron Clusters: B20 As The Embryo Of Single-Walled Boron Nanotubes, Boggavarapu Kiran, Satya S. Bulusu, Hua-Jin Zhai, Soohaeng Yoo, Xiao Cheng Zeng, Lai-Sheng Wang

Xiao Cheng Zeng Publications

Experimental and computational simulations revealed that boron clusters, which favor planar (2D) structures up to 18 atoms, prefer 3D structures beginning at 20 atoms. Using global optimization methods, we found that the B₂₀ neutral cluster has a double-ring tubular structure with a diameter of 5.2 Å. For the B₂₀^- anion, the tubular structure is shown to be isoenergetic to 2D structures, which were observed and confirmed by photoelectron spectroscopy. The 2D-to-3D structural transition observed at B₂₀, reminiscent of the ring-to-fullerene transition at C₂₀ in carbon clusters, suggests it may be considered as the embryo …