Planar-to-tubular structural transition in boron clusters: B20 as the embryo of single-walled boron nanotubes

Boggavarapu Kiran, Satya Bulusu, Hua Jin Zhai, Soohaeng Yoo, Xiao Cheng Zeng, Lai Sheng Wang

Research output: Contribution to journalArticlepeer-review

390 Scopus citations

Abstract

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 620 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 C 20 in carbon clusters, suggests it may be considered as the embryo of the thinnest single-walled boron nanotubes.

Original languageEnglish (US)
Pages (from-to)961-964
Number of pages4
JournalProceedings of the National Academy of Sciences of the United States of America
Volume102
Issue number4
DOIs
StatePublished - Jan 25 2005

Keywords

  • Density functional calculation
  • Global minimum search
  • Photoelectron spectroscopy

ASJC Scopus subject areas

  • General

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