Department of Chemistry, Brown University, Providence, Rhode Island 02912, USA.
J Phys Chem A. 2011 Sep 29;115(38):10391-7. doi: 10.1021/jp205873g. Epub 2011 Sep 1.
The structures and the electronic properties of two Al-doped boron clusters, AlB(9)(-) and AlB(10)(-), were investigated via joint photoelectron spectroscopy and high-level ab initio study. The photoelectron spectra of both anions are relatively broad and have no vibrational structure. The geometrical structures were established by unbiased global minimum searches using the Coalescence Kick method and comparison between the experimental and calculated vertical electron detachment energies. The results show that both clusters have quasi-planar structures and that the Al atom is located at the periphery. Chemical bonding analysis revealed that the global minimum structures of both anions can be described as doubly (σ- and π-) aromatic systems. The nona-coordinated wheel-type structure of AlB(9)(-) was found to be a relatively high-lying isomer, while a similar structure for the neutral AlB(9) cluster was previously shown to be either a global minimum or a low-lying isomer.
通过联合光电子能谱和高精度从头算研究，研究了两种掺铝硼团簇 AlB(9)(-)和 AlB(10)(-)的结构和电子性质。两种阴离子的光电子能谱都比较宽，没有振动结构。通过使用合并踢法的无偏全局最小搜索和实验与计算垂直电子离解能之间的比较，确定了几何结构。结果表明，两个团簇都具有准平面结构，铝原子位于外围。化学键分析表明，两种阴离子的全局最小结构都可以描述为双（σ-和π-）芳香体系。发现 AlB(9)(-)的九配位轮式结构是一个相对高能的异构体，而之前对于中性 AlB(9)团簇的类似结构则被证明是全局最小或低能异构体。
