The α-boron cages with four-member rings
2009; Institute of Physics; Volume: 85; Issue: 6 Linguagem: Inglês
10.1209/0295-5075/85/68005
ISSN1286-4854
Autores Tópico(s)Inorganic Chemistry and Materials
ResumoA new class of 32n2 boron cages which are made closed by six squares is proposed and a procedure to build such cages using an α-boron sheet is described. Each member from this infinite set of boron cages has a structure that is compatible with the most stable α-boron sheet that maintains an optimal balance of the two-center and three-center bonds. Accurate density functional calculations with a large polarized Gaussian basis set show that B32, B96, B128, and B288 are energetically stable structures. The smallest B32 cage from this class has the HOMO-LUMO gap of 1.32 eV, the largest amongst the boron cages and boron fullerenes studied so far.
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