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 B20 neutral cluster has a double-ring tubular structure with a diameter of 5.2 A. For the B(-)20 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 of the thinnest single-walled boron nanotubes.
journal_name
Proc Natl Acad Sci U S Aauthors
Kiran B,Bulusu S,Zhai HJ,Yoo S,Zeng XC,Wang LSdoi
10.1073/pnas.0408132102keywords:
subject
Has Abstractpub_date
2005-01-25 00:00:00pages
961-4issue
4eissn
0027-8424issn
1091-6490pii
0408132102journal_volume
102pub_type
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