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

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.

Publication year:2015