The effects of halogen elements on the opening of an icosahedral B12 framework.

@article{Gong2017TheEO,
  title={The effects of halogen elements on the opening of an icosahedral B12 framework.},
  author={Liangfa Gong and Wei Li and Edison Osorio and Xinmin Wu and Thomas Heine and Lei Liu},
  journal={The Journal of chemical physics},
  year={2017},
  volume={147 14},
  pages={
          144302
        }
}
The fully halogenated or hydrogenated B12X122- (X = H, F, Cl, Br and I) clusters are confirmed to be icosahedral. On the other hand, the bare B12 cluster is shown to have a planar structure. A previous study showed that a transformation from an icosahedron to a plane happens when 5 to 7 iodine atoms are remained [P. Farràs et al., Chem. - Eur. J. 18, 13208-13212 (2012)]. Later, the transition was confirmed to be seven iodine atoms based on an infrared spectroscopy study [M. R. Fagiania et al… 
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References

SHOWING 1-10 OF 28 REFERENCES

Planar to 3D transition in the B6H(y) anions.

It is found that the planar to three-dimensional transition occurs in this system when y = 4, and the 2D-3D transition occurs at B(6)H(4)(-) because the addition of one extra hydrogen atom further destroys the network of the peripheral 2c-2e B-B σ-bonding, making planar structures less stable.

On the gas-phase dimerization of negatively charged closo-dodecaborates: a theoretical study.

Analysis of the intriguing gas-phase dimerization of the B12In(-) (n = 9, 8) anions to B24I2n(2-) dianions by means of density functional theory calculations shows that the most stable B24i2n (2-) dimers are formed through two 2c-2e B-B and two 3c-1i B-I-B bridges between the parent B12 in(-) monomers.

Understanding boron through size-selected clusters: structure, chemical bonding, and fluxionality.

A brief and timely overview is presented addressing the recent progress made on boron clusters and the approaches used in the authors' laboratories to determine the structure, stability, and chemical bonding of size-selected borons clusters by joint photoelectron spectroscopy and theoretical studies.

From an icosahedron to a plane: flattening dodecaiodo-dodecaborate by successive stripping of iodine.

It has been shown by electrospray ionization-ion-trap mass spectrometry that B(12)I(12)(2-) converts to an intact B(12) cluster as a result of successive stripping of single iodine radicals or ions.

Observation of an all-boron fullerene.

The observation of an all-boron fullerene-like cage cluster at B40(-) with an extremely low electron-binding energy is reported, by photoelectron spectroscopy, and theoretical calculations show that this arises from a cage structure with a large energy gap, but that a quasi-planar isomer of B40 (-) with two adjacent hexagonal holes is slightly more stable than the fullerenes structure.

Photoelectron spectroscopy of size-selected boron clusters: from planar structures to borophenes and borospherenes

Photoelectron spectroscopy (PES) in combination with computational chemistry has been used systematically over the past decade to elucidate the structures and chemical bonding of size-selected boron

Structure and bonding of IrB12−: converting a rigid boron B12 platelet to a Wankel motor

The global minimum of IrB12− is a C3v symmetric bowl-like structure in which the Ir atom is located on the concave side of the bowl, similar to its lighter congeners, CoB12− and RhB12− clusters.

Collision-induced gas-phase reactions of perhalogenated closo-dodecaborate clusters--a comparative study.

The gas phase reactivity of perhalogenated closo-dodecaborate clusters [B(12)X(12)](2-) (X = F, Cl, Br, I) with N-tetraalkylated ammonium counter ions was investigated by electrospray ionization ion