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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
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Ab initio prediction of amorphous B84.

Bo Shang1, Lan-Feng Yuan, Xiao Cheng Zeng

  • 1Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China.

The Journal of Physical Chemistry. A
|January 26, 2010
PubMed
Summary

Researchers found that amorphous boron clusters, like B(84), are more stable than high-symmetry structures. This suggests disordered boron structures may be common across various cluster sizes.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Atomic and Molecular Physics

Background:

  • Boron clusters are investigated for unique electronic and structural properties.
  • The existence of carbon-free boron structures analogous to fullerenes is an open question.
  • Understanding boron cluster stability is key to predicting their behavior.

Purpose of the Study:

  • To explore stable structures of boron clusters, specifically B(84), without carbon analogs.
  • To investigate the stability of amorphous boron structures compared to high-symmetry isomers.
  • To propose a general model for boron cluster formation.

Main Methods:

  • Ab initio calculations were employed to optimize various isomer structures of B(84).
  • Cohesive energy per atom was calculated to compare the stability of different isomers.
  • Radial and angular distribution functions were analyzed to characterize structural properties.

Main Results:

  • Several amorphous (disordered) structures of B(84) were identified as the most stable isomers.
  • Amorphous B(84) clusters exhibit higher cohesive energy per atom than fullerene B(80).
  • Experimental differentiation of amorphous from high-symmetry structures is possible via methods like infrared spectroscopy.

Conclusions:

  • Amorphous structures are proposed to be generic for boron clusters.
  • Disordered boron structures are likely to dominate across a range of cluster scales.
  • The findings challenge traditional views of cluster formation, favoring amorphous configurations for boron.