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采用密度泛函理论(DFT)中的B3LYP方法和BP86方法,对Ga_3S_2~-团簇和Ga_4S_3~-团簇进行结构优化,并计算和分析了最稳定结构的成键性质及振动特性.计算结果表明,Ga_3S_2~-团簇和Ga_4S_3~-团簇的最稳定结构是由“Ga-S-Ga”结构单元和处于端位的“Ga-S”结构单元组成的.键级分析表明上述两结构单元都具有较强的稳定性.此外,通过分析红外振动光谱数据也发现在“Ga-S-Ga”单元和“Ga-S”单元处有红外强峰出现.
The structures of Ga_3S_2 ~ - and Ga_4S_3 ~ - clusters were optimized by using B3LYP method and BP86 method in density functional theory (DFT), and the bonding properties and vibration characteristics of the most stable structure were calculated and analyzed. The results show that the most stable structure of Ga 3 S 2 ~ - and Ga_4S 3 ~ - clusters is composed of “Ga-S-Ga” structural units and “Ga-S” structural units at the terminal positions. Indicating that these two structural units have strong stability.In addition, by analyzing the data of infrared vibrational spectroscopy also found in the “Ga-S-Ga ” unit and “Ga-S ” unit has strong infrared peaks appear.