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

doi:10.1073/pnas.0408132102

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^*

^*Corresponding author for this work

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

548 Citations (Scopus)

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 language	English
Pages (from-to)	961-964
Journal	PNAS: Proceedings of the National Academy of Sciences of the United States of America
Volume	102
Issue number	4
DOIs	https://doi.org/10.1073/pnas.0408132102
Publication status	Published - 25 Jan 2005
Externally published	Yes

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Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

Research Keywords

Density functional calculation
Global minimum search
Photoelectron spectroscopy

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Cite this

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

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 {\AA}. 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.",

keywords = "Density functional calculation, Global minimum search, Photoelectron spectroscopy",

author = "Boggavarapu Kiran and Satya Bulusu and Hua-Jin Zhai and Soohaeng Yoo and Zeng, \{Xiao Cheng\} and Lai-Sheng Wang",

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Planar-to-tubular structural transition in boron clusters: B₂₀ as the embryo of single-walled boron nanotubes. / Kiran, Boggavarapu; Bulusu, Satya; Zhai, Hua-Jin et al.
In: PNAS: Proceedings of the National Academy of Sciences of the United States of America, Vol. 102, No. 4, 25.01.2005, p. 961-964.

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

TY - JOUR

T1 - Planar-to-tubular structural transition in boron clusters

T2 - B20 as the embryo of single-walled boron nanotubes

AU - Kiran, Boggavarapu

AU - Bulusu, Satya

AU - Zhai, Hua-Jin

AU - Yoo, Soohaeng

AU - Zeng, Xiao Cheng

AU - Wang, Lai-Sheng

N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

PY - 2005/1/25

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N2 - 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.

AB - 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.

KW - Density functional calculation

KW - Global minimum search

KW - Photoelectron spectroscopy

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