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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ab Initio Investigation of Structures and Stability of Si_nC_m Clusters
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Ab Initio Investigation of Structures and Stability of Si_nC_m Clusters

机译：从头开始研究Si_nC_m团簇的结构和稳定性

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摘要

Various structural possibilities for Si_nC and Si_nC_2 (n = 1-7) neutral and anionic isomers were investigated using the second-order Moller-Plesset (MP2) approximation at the 6-311+G(d) level. The calculations predicted the existence of a number of previously unknown isomers (i.e., Si_5C_2 and Si_6C_2). We found that the basis set [6-31G(d)] with the MP2 approximation was too small to explain the photoelectron spectra of Si_nC_m clusters reasonably. Our present results agree satisfactorily with the photoelectron spectroscopy. The strong C-C bond is no longer the dominant factor in the building-up principle of mixed Si_6C_2 neutral and anionic clusters. The calculated adiabatic electron affinities in their ground states showed that Si_nC_m (n + m = 3,6) clusters are more stable than any others in Si_nC and Si_nC_2 (n = 1-7) species, being consistent with the observed TOF signal intensities. Their stability tends to decrease with the increase in the size of these clusters.
机译：Si_nC和Si_nC_2（n = 1-7）中性和阴离子异构体的各种结构可能性均使用2-311 + G（d）级的二阶Moller-Plesset（MP2）近似进行了研究。计算预测存在许多先前未知的异构体（即，Si_5C_2和Si_6C_2）。我们发现，具有MP2近似值的基集[6-31G（d）]太小，无法合理地解释Si_nC_m团簇的光电子能谱。我们目前的结果与光电子能谱令人满意。在混合的Si_6C_2中性和阴离子簇的建立原理中，强C-C键不再是主导因素。计算的基态绝热电子亲和力表明，Si_nC_m（n + m = 3,6）团簇比Si_nC和Si_nC_2（n = 1-7）物种中的任何其他簇都更稳定，这与观察到的TOF信号强度一致。随着这些簇的尺寸增加，它们的稳定性趋于降低。

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