Table 1

Molecular symmetry, HOMO–LUMO energy gaps, and the isotropic and anisotropic values of magnetic susceptibility for the studied planar boranes and hydrocarbons
Structure Symmetry HOMO–LUMO gap (eV) Magnetic susceptibility (cgs-ppm)
Isotropy Anisotropy
B12 C3v 3.73 −105.4 −192.9
B12 D3h 3.58 −107.6 −213.6
B12H6 D3h 3.67 −92.0 −208.2
B22H8 D2h 2.38 −147.9 −294.3
B60H12 D6h 1.30 −286.5 −454.7
C6H6 D6h 6.86 −53.0 −67.5
C10H8 D2h 4.93 −90.4 −128.5
C24H12 D6h 4.13 −251.1 −474.5

For comparison, we have also included our results for B12with enforced planarity (D3h) and the fully relaxed structure (C3v)

Szwacki et al.

Szwacki et al. Nanoscale Research Letters 2009 4:1085-1089   doi:10.1007/s11671-009-9362-2

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