Thermodynamic stability of novel boron sheet configurations

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Thermodynamic stability together with the vibrational spectrum of several structural motifs of the pristine 2D boron sheet are investigated. The results suggest that the nature of the chemical bonding, rather than thermal effects, appears to be the prime factor in determining the stability of atomic monolayers of boron. The most stable configuration is predicted to be composed of a hybrid of triangular and hexagonal configuration. A boron sheet composed of either perfect triangular or perfect hexagonal motifs is unlikely to be synthesized. The distinctive features predicted in vibrational and thermodynamic properties for boron sheet configurations are expected to exhibit their signatures in the corresponding pristine nanotubes and crystalline bundles. © 2008 American Chemical Society.

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Journal of Physical Chemistry B