锗基笼状掺杂团簇的结构、稳定性和光谱性质

Structure,Stability and Spectroscopic Property of Doped Ge-based Cluster

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 important semiconductor materials because of its potential applications in the microelectronics industry.Using the DFT-B3 LYP methods,the structure,stability,and spectroscopic property of AuGe＋n（n=10-13）clusters were studied systematically.The results show that each stable cluster exhibits the Au-encapsulated cage structure with high binding energies and large coordination number.By means of the simulated IR and Raman spectra,we identify the characteristic peaks of the AuGe＋12and AuGe＋13clusters.Moreover,in order to explore the electron transition in Au dopant,the UV-vis optical spectra are explored by TD-CAM-B3 LYP method.All of results studied here will provide the valuable references for future experiment.