B(12)H(n )and B(12)F(n): planar vs icosahedral structures

Using density functional theory and quantum Monte Carlo calculations, we show that B(12)H(n )and B(12)F(n )(n = 0 to 4) quasi-planar structures are energetically more favorable than the corresponding icosahedral clusters. Moreover, we show that the fully planar B(12)F(6 )cluster is more stable than...

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Detalles Bibliográficos
Autores principales: Gonzalez Szwacki, Nevill, Tymczak, C J
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer 2012
Materias:
Nano Express
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3359178/
https://www.ncbi.nlm.nih.gov/pubmed/22546348
http://dx.doi.org/10.1186/1556-276X-7-236
Descripción
Sumario:Using density functional theory and quantum Monte Carlo calculations, we show that B(12)H(n )and B(12)F(n )(n = 0 to 4) quasi-planar structures are energetically more favorable than the corresponding icosahedral clusters. Moreover, we show that the fully planar B(12)F(6 )cluster is more stable than the three-dimensional counterpart. These results open up the possibility of designing larger boron-based nanostructures starting from quasi-planar or fully planar building blocks.

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