Metastable exohedrally decorated Borospherene B40
نویسندگان
چکیده
منابع مشابه
Lithium-Decorated Borospherene B40: A Promising Hydrogen Storage Medium
The recent discovery of borospherene B40 marks the onset of a new kind of boron-based nanostructures akin to the C60 buckyball, offering opportunities to explore materials applications of nanoboron. Here we report on the feasibility of Li-decorated B40 for hydrogen storage using the DFT calculations. The B40 cluster has an overall shape of cube-like cage with six hexagonal and heptagonal holes ...
متن کاملNew Ti-decorated B40 fullerene as a promising hydrogen storage material
The newly found B40 is the first experimentally observed all-boron fullerene and has potential applications in hydrogen storage. Here we investigate the binding ability and hydrogen storage capacity of Ti-decorated B40 fullerene based on DFT calculations. Our results indicate that Ti shows excellent binding capability to B40 compared with other transition metals. The B40 fullerene coated by 6 T...
متن کاملElectronic structures and electronic spectra of all-boron fullerene B40.
This study is motivated by the recent discovery of the first all-boron fullerene analogue, a B40 cluster with D(2d) point-group symmetry, dubbed borospherene (Nat. Chem., 2014, 6, 727). Insight into the electronic structures and spectral properties of B40 is timely and important to understand the borospherene and the transition from open-ended plate or ribbon-like structures to a hollow-cage st...
متن کاملDynamical behavior of Borospherene: A Nanobubble
The global minimum structure of borospherene (B40) is a cage, comprising two hexagonal and four heptagonal rings. Born-Oppenheimer Molecular Dynamics simulations show that continuous conversions in between six and seven membered rings take place. The activation energy barrier for such a transformation is found to be 14.3 kcal · mol(-1). The completely delocalized σ- and π-frameworks, as well as...
متن کاملDecorated hypertrees
C. Jensen, J. McCammond and J. Meier have used weighted hypertrees to compute the Euler characteristic of a subgroup of the automorphism group of a free product. Weighted hypertrees also appear in the study of the homology of the hypertree poset. We link them to decorated hypertrees after a general study on decorated hypertrees, which we enumerate using box trees.
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ژورنال
عنوان ژورنال: Scientific Reports
سال: 2017
ISSN: 2045-2322
DOI: 10.1038/s41598-017-06877-7