阳离子碳化铋团簇光谱和成键性质的第一性原理表征
First-principles characterisation of spectroscopic and bonding properties of cationic bismuth carbide clusters
摘要：
振动和电子吸收光谱计算的（含时）密度泛函理论水平的铋碳化物簇Bi $_{n}$ C $_{2n}$ $^+$（$3 \le n \le 9$）表明显着差异的类型取决于簇的几何形状的键合。这些集群的电子电荷密度的分析突出键合的趋势与光谱信息一致。合并后的数据表明，较大的集群（$n > 5$）可能是动力学不稳定的协议在气体聚集源实验中获得的集群质量分布。从我们的计算得到的不同的集群的光谱指纹还表明，识别特定的Bi $_{n}$ C $_{2n}$ $^+$异构体的红外和光学吸收光谱的基础上应该是可能的。
英文摘要：
Vibrational and electronic absorption spectra calculated at the (time-dependent) density functional theory level for the bismuth carbide clusters Bi$_{n}$C$_{2n}$$^+$ ($3 \le n \le 9$) indicate significant differences in types of bonding that depend on cluster geometry. Analysis of the electronic charge densities of these clusters highlighted bonding trends consistent with the spectroscopic information. The combined data suggest that larger clusters ($n > 5$) are likely to be kinetically unstable in agreement with the cluster mass distribution obtained in gas-aggregation source experiments. The spectral fingerprints of the different clusters obtained from our calculations also suggest that identification of specific Bi$_{n}$C$_{2n}$$^+$ isomers of should be possible based on infra-red and optical absorption spectroscopy.
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