...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical study of the stability and electronic structure of Al(BH _4)_(n=1→4) and Al(BF_4)_(n=1→4) and their hyperhalogen behavior
【24h】

Theoretical study of the stability and electronic structure of Al(BH _4)_(n=1→4) and Al(BF_4)_(n=1→4) and their hyperhalogen behavior

机译：Al（BH _4）_（n = 1→4）和Al（BF_4）_（n = 1→4）的稳定性和电子结构及其超卤素行为的理论研究

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Using density functional theory (DFT), we have systematically calculated the equilibrium geometries, electronic structure, and electron detachment energies of Al(BH_4)_(n=1→4) and Al(BF_4) _(n=1→4) at the B3LYP/6-311+G(2d,p) level of theory. The electron affinities of Al(BH4)n not only exhibit odd-even alternation, just as seen in (BH_4)_n, but also, for n = _3 and _4, show a remarkable behavior: whereas the electron affinities of BH _3 and BH_4 are, respectively, 0.06 and 3.17 eV, those of Al(BH_4)_3 and Al(BH_4)_4 are 0.71 and 5.56 eV. Results where H is replaced by F are also very different. The electron affinities of BF_3 and BF_4 are, respectively, -0.44 and +6.86 eV, and those of Al(BF_4)_3 and Al(BF _4)_4 are 1.82 and 8.86 eV. The results demonstrate not only marked difference when H is replaced by F but also substantially enhanced electron affinities by almost 2 eV when BH4 and BF4 units are allowed decorate a metal atom, confirming the recently observed hyperhalogen behavior of superhalogen building blocks.
机译：使用密度泛函理论（DFT），我们系统地计算了Al（BH_4）_（n = 1→4）和Al（BF_4）_（n = 1→4）的平衡几何构型，电子结构和电子离解能B3LYP / 6-311 + G（2d，p）的理论水平。 Al（BH4）n的电子亲和力不仅表现出（BH_4）_n的奇偶交替，而且对于n = _3和_4而言，表现出显着的行为：而BH _3和BH_4的电子亲和力分别为0.06和3.17 eV，Al（BH_4）_3和Al（BH_4）_4分别为0.71和5.56 eV。用F替换H的结果也非常不同。 BF_3和BF_4的电子亲和力分别为-0.44和+6.86 eV，Al（BF_4）_3和Al（BF _4）_4的电子亲和力为1.82和8.86 eV。结果表明，当H被F取代时，不仅表现出显着的差异，而且当允许BH4和BF4单元修饰金属原子时，电子亲和力也显着提高了近2 eV，从而证实了最近观察到的超卤素构件的超卤素行为。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号