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锗是重要的半导体材料之一,已被广泛应用于微电子工业领域中。本文利用密度泛函B3LYP方法,对AuGe+n(n=10~13)掺杂笼状团簇的结构、稳定性和光谱性质进行了理论研究。结果表明,每种团簇的基态结构都为Au原子内嵌的笼状构型,并且它们具有很强的平均键能和较高的配位数。通过对稳定的AuGe+12和AuGe+13团簇的红外和拉曼光谱进行理论模拟,找到了它们的特征吸收峰。并且,通过对这些团簇电子跃迁模式的研究,进一步探究Au原子掺杂团簇的光学效应。这些研究结果将为以后实验制备和表征提供重要的理论依据。
Germanium is one of the important semiconductor materials and has been widely used in the field of microelectronics. In this paper, the structure, stability and spectral properties of AuGe + n (n = 10 ~ 13) -doped cage-like clusters have been investigated by density functional B3LYP method. The results show that the ground state structure of each cluster is cage-embedded Au atoms, and they have strong average bond energy and higher coordination number. Through the theoretical simulation of infrared and Raman spectra of stable AuGe + 12 and AuGe + 13 clusters, their characteristic absorption peaks were found. In addition, by studying the electronic transition modes of these clusters, the optical effects of Au atoms doped clusters are further explored. These findings will provide important theoretical basis for future experimental preparation and characterization.