Sun Shutao, Liu Hongtao, Tang Zichao
State Key Laboratory of Molecular Reaction Dynamics, Center of Molecular Science, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, PR China.
J Phys Chem A. 2006 Apr 20;110(15):5004-9. doi: 10.1021/jp057242b.
Bi(m)M(n)- (M = Si, Ge, Sn) binary cluster anions are generated by using laser ablation on mixtures of Bi and M (M = Si, Ge, Sn) samples and studied by reflectron time-of-flight mass spectrometer (RTOF-MS) in the gas phase. Some magic number clusters are present in the mass spectra which indicate that they are in stable structures. For small anions (m + n < or = 6), their structures are investigated with the DFT method and the energetically lowest lying structures are obtained. For the binary anionic clusters with the same composition containing Si, Ge, and Sn, they share similar geometric and electronic structure in the small size except that BiSi3-, BiSi5-, Bi2Si2-, Bi2Si3-, and Bi4Sn2- are different for the lowest energetic structures, and the ground states for all the anions are in their lowest spin states. The calculated VDE (vertical detachment energy) and binding energy confirm the obviously magic number cluster of BiM4- (M = Si, Ge, Sn), which agrees with the experimental results.
通过对铋与M（M = 硅、锗、锡）样品的混合物进行激光烧蚀来产生Bi(m)M(n)-（M = 硅、锗、锡）二元团簇阴离子，并在气相中用反射式飞行时间质谱仪（RTOF-MS）对其进行研究。质谱图中存在一些幻数团簇，这表明它们具有稳定的结构。对于小阴离子（m + n ≤ 6），用密度泛函理论（DFT）方法研究其结构并得到能量最低的结构。对于含有硅、锗和锡的相同组成的二元阴离子团簇，除了BiSi3-、BiSi5-、Bi2Si2-、Bi2Si3-和Bi4Sn2-的最低能量结构不同外，它们在小尺寸时具有相似的几何和电子结构，并且所有阴离子的基态都处于其最低自旋态。计算得到的垂直脱附能（VDE）和结合能证实了BiM4-（M = 硅、锗、锡）明显具有幻数团簇，这与实验结果相符。
