B28: the smallest all-boron cage from an ab initio global search

Jijun Zhao; Xiaoming Huang; Ruili Shi; Hongsheng Liu; Yan Su; R. Bruce King

doi:10.1039/C5NR04034E

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B₂₈: the smallest all-boron cage from an ab initio global search†

Jijun Zhao,*^a Xiaoming Huang,^ab Ruili Shi,^a Hongsheng Liu,^a Yan Su^a and R. Bruce King^c

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* Corresponding authors

^a Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, Dalian 116024, China
E-mail: zhaojj@dlut.edu.cn

^b School of Ocean Science and Technology, Dalian University of Technology, Panjin Campus, Panjin 124221, China

^c Department of Chemistry and Center for Computational Chemistry, University of Georgia, Athens, Georgia, USA

Abstract

Our ab initio global searches reveal the lowest-energy cage for B₂₈, which is built from two B₁₂ units and prevails over the competing structural isomers such as planar, bowl, and tube. This smallest boron cage extends the scope of all-boron fullerene and provides a new structural motif of boron clusters and nanostructures.

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Article information

DOI: https://doi.org/10.1039/C5NR04034E
Article type: Communication
Submitted: 18 Jun 2015
Accepted: 22 Aug 2015
First published: 25 Aug 2015

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Nanoscale, 2015,7, 15086-15090

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B₂₈: the smallest all-boron cage from an ab initio global search

J. Zhao, X. Huang, R. Shi, H. Liu, Y. Su and R. B. King, Nanoscale, 2015, 7, 15086 DOI: 10.1039/C5NR04034E

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