Planar-to-Tubular Structural Transition in Boron Clusters: B20 as the Embryo of Single-Walled Boron Nanotubes

Journal Article · Tue Jan 25 00:00:00 EST 2005 · Proceedings of the National Academy of Sciences of the United States of America

OSTI ID:859966

Boggavarapu, Kiran; Bulusu, Satya; Zhai, Hua JIN; Yoo, Soohaeng; Zeng, Xiao Cheng; Wang, Lai S

Experimental and computational simulations revealed that boron clusters, which favor planar (2D) structures up to 18 atoms, prefer three-dimensional (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 ?. In 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 to the ring-to-fullerene transition at C20 in carbon clusters, suggests it may be considered as the embryo of the thinnest single-walled boron nanotubes.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 859966
• Report Number(s): PNNL-SA-43967; PNASA6; 3227a; KC0301020; TRN: US200523%%11
• Journal Information: Proceedings of the National Academy of Sciences of the United States of America, Vol. 102, Issue 4; ISSN 0027-8424
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ATOMIC CLUSTERS
BORON
NANOTUBES
PHASE TRANSFORMATIONS
MORPHOLOGY
environmental molecular sciences laboratory