We determined the geometries and chemical bonding phenomena of the B27system in its dicationic, cationic, neutral, anionic and dianionic states using DFT computations using DFT computations. We proposed a hollow cylinder model to interpret the MOs of the triple ring B27+.
Stabilized fullerene and tubular forms can be produced in boron clusters Bn in small sizes from n∼ 14 to 20 upon doping by transition metal atoms. B14Fe and B16Fe are stable tubes whereas B18Fe and B20Fe are stable fullerenes. Their formation and stability suggest the use of dopants to induce different growth paths leading to larger cages, fullerenes and tubes of boron.
We
analyzed the chemical bonding phenomena of the boron B2n
tubes (n = 10–14). The B2n
tubes represent stable hollow cylinders
each having a double ring (DR) among pure boron clusters. The shapes
of the molecular orbitals of a B2n
DR
can be predicted by the eigenstates of a simple model of a particle
on a hollow cylinder, which shows both radial and tangential components.
In a DR tube, strong diatropic responses to external magnetic field
occur in both radial and tangential types of electrons, and thus confer
it a characteristic tubular aromaticity. The presence of a consistent
aromatic character contributes to the high thermodynamic stability
of a DR. The number of electrons in a hollow cylinder should attain
(4N + 2M) with M = 0 and 1 for both series of radial and tangential electrons, depending
on the number of nondegenerate MOs occupied, to properly fill the
electron shells. In the case of B20, M = 1 for both radial and tangential electrons, and the classical
Hückel counting rule is thus recovered.
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