论文部分内容阅读
用密度泛函理论方法对半导体二元微团簇GaxPy和GaxPy-(x+y=8)的几何结构、电子态、能量等进行了计算,在B3LYP/6-311+G(2df)水平下完成结构优化和频率分析.讨论了电荷诱导结构发生变化情况,与中性团簇相比,在阴离子团簇中,Ga—P键较P—P键有利于形成.预测了未知Ga1P7-、Ga2P6-、Ga3P5-、Ga6P2-和Ga7P1-化合物的最稳定结构存在的可能性,得出在GaxPy和GaxP-y(x+y=8)中,Ga4P4和Ga4P4-比较稳定.给出了两种能差即绝热电子亲合势(ΔEAEA)和垂直电离能(ΔEVDE),并与相关文献作比较.Ga4P4和Ga5P3的绝热电子亲合势与实验值相当吻合.布居分析表明,磷化镓团簇的成键属于混合键型.
The geometrical structures, electronic states and energies of the semiconducting binary clusters GaxPy and GaxPy- (x + y = 8) have been calculated using the density functional theory method. At B3LYP / 6-311 + G (2df) The structure optimization and frequency analysis are completed. The change of charge-induced structure is discussed. Compared with neutral clusters, Ga-P bonds are more favorable than P-P bonds in the anionic clusters.An unknown Ga1P7-, Ga2P6 -, the most stable structure of Ga3P5-, Ga6P2- and Ga7P1-compounds is found, which shows that Ga4P4 and Ga4P4- are relatively stable in GaxPy and GaxP-y (x + y = 8) The difference between adiabatic electron affinity (ΔEAEA) and vertical ionization energy (ΔEVDE) was compared with that of the related literatures.The adiabatic electron affinity of Ga4P4 and Ga5P3 was in good agreement with the experimental data. Population analysis showed that gallium phosphide clusters The key is a hybrid key.