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Issue 7, 2015
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Comment on “B38: an all-boron fullerene analogue” by J. Lv, Y. Wang, L. Zhu and Y. Ma, Nanoscale, 2014, 6, 11692

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Abstract

In a recent paper (Nanoscale, 2014, 6, 11692), based on the results computed using DFT and MP2 methods, the all-boron fullerene I was reported to be the global minimum of the cluster B38 and was much more stable than the quasi-planar II. In this comment, we have shown that at higher level of theory CCSD(T), both structure I and quasi-planar II are almost degenerate in energy and the B38 can be considered to be of a transition size between 2D and 3D boron clusters. While the MP2 method favours the 3D structure I, the CCSD method tends to overestimate the relative stability of the 2D structure II.

Graphical abstract: Comment on “B38: an all-boron fullerene analogue” by J. Lv, Y. Wang, L. Zhu and Y. Ma, Nanoscale, 2014, 6, 11692

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Publication details

The article was received on 24 Sep 2014, accepted on 16 Oct 2014 and first published on 05 Jan 2015


Article type: Comment
DOI: 10.1039/C4NR05613B
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Nanoscale, 2015,7, 3316-3317

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    Comment on “B38: an all-boron fullerene analogue” by J. Lv, Y. Wang, L. Zhu and Y. Ma, Nanoscale, 2014, 6, 11692

    T. B. Tai and M. T. Nguyen, Nanoscale, 2015, 7, 3316
    DOI: 10.1039/C4NR05613B

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