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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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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Springer
2012
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3359178/ https://ncbi.nlm.nih.gov/pubmed/22546348 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/1556-276X-7-236 |
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