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B12Hn and B12Fn: planar vs icosahedral structures.

ABSTRACT: Using density functional theory and quantum Monte Carlo calculations, we show that B12Hn and B12Fn (n = 0 to 4) quasi-planar structures are energetically more favorable than the corresponding icosahedral clusters. Moreover, we show that the fully planar B12F6 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.

SUBMITTER: Gonzalez Szwacki N

PROVIDER: S-EPMC3359178 | biostudies-literature | 2012 Apr

REPOSITORIES: biostudies-literature

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B12Hn and B12Fn: planar vs icosahedral structures.

Gonzalez Szwacki Nevill N Tymczak C J CJ

Nanoscale research letters 20120430

Using density functional theory and quantum Monte Carlo calculations, we show that B12Hn and B12Fn (n = 0 to 4) quasi-planar structures are energetically more favorable than the corresponding icosahedral clusters. Moreover, we show that the fully planar B12F6 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. ...[more]

PMID: 22546348

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