title: Comment on "B38: an all-boron fullerene analogue" by J. Lv, Y. Wang, L. Zhu and Y. Ma, Nanoscale, 2014, 6, 11692.
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.
authors.affiliation: Department of Chemistry, University of Leuven, Celestijnenlaan 200F, B-3001 Leuven, Belgium. minh.nguyen@chem.kuleuven.be truong.batai@chem.kuleuven.be.
authors.forename: Truong Ba
authors.initials: TB
authors.lastname: Tai
authors.forename: Minh Tho
authors.initials: MT
authors.lastname: Nguyen