Formation of hydrogenated boron clusters in an external quadrupole static attraction ion trap.
Formation of hydrogenated boron clusters in an external quadrupole static attraction ion trap.
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DOI：
10.1063/1.2894864
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发表时间：
2008-03
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影响因子：
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通讯作者：
Y. Ohishi;K. Kimura;M. Yamaguchi;N. Uchida;T. Kanayama
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文献类型：
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作者：
Y. Ohishi;K. Kimura;M. Yamaguchi;N. Uchida;T. Kanayama
我们报告了通过十硼烷离子[B(10)H(x)(+) (x=6-14)]与乙硼烷(B(2)H(6))分子在外部四极静态吸引离子阱中的离子分子反应形成了二十面体B(12)H(8) (+)。 B(12)H(n)(+)的氢含量n通过质谱分析来确定。结果表明B(12)H(8)(+)是主要产物。从头计算表明B(12)H(8)(+)优先形成二十面体结构而不是准平面结构。计算被认为参与B(12)H(n)(+)和B(2)H(6)分子的形成的B(10)H(x)(+)(x=6,8)离子之间的B(12)H(14)(+)和B(12)H(12)(+)的形成反应的能量。对H(2)分子和H原子从产物离子B(12)H(14)(+)和B(12)H(12)(+)的脱离路径的计算表明，中间态具有相对较低的能量，由于有足够的反应能量，使得脱离反应能够进行。 H(2) 的这种自动分离解释了实验结果：B(12)H(8)(+) 是最丰富的产物，尽管它在 B(12)H(n)(+) 中不是具有最低的能量。
We report the formation of icosahedral B(12)H(8) (+) through ion-molecule reactions of the decaborane ion [B(10)H(x)(+) (x=6-14)] with diborane (B(2)H(6)) molecules in an external quadrupole static attraction ion trap. The hydrogen content n of B(12)H(n)(+) is determined by the analysis of the mass spectrum. The result reveals that B(12)H(8)(+) is the main product. Ab initio calculations indicate that B(12)H(8)(+) preferentially forms an icosahedral structure rather than a quasiplanar structure. The energies of the formation reactions of B(12)H(14)(+) and B(12)H(12)(+) between B(10)H(x)(+) (x=6,8) ions, which are considered to be involved in the formation of B(12)H(n)(+), and a B(2)H(6) molecule are calculated. The calculations of the detachment pathway of H(2) molecules and H atoms from the product ions, B(12)H(14)(+) and B(12)H(12) (+), indicate that the intermediate state has a relatively low energy, enabling the detachment reaction to proceed owing to the sufficient reaction energy. This autodetachment of H(2) accounts for the experimental result that B(12)H(8)(+) is the most abundant product, even though it does not have the lowest energy among B(12)H(n)(+).