平面环状碳团簇Cn(n=6,10,13,24)振转能谱特性研究

采用密度泛函DFT中的B3P86方法,选用6-311g**基组,对平面环状碳团簇Cn(n=6,10,13,24)的振转能级特性进行了研究.结果表明,碳团簇环状结构的转动能谱恰好处于微波区域,且随碳环面积增大而向低频方向移动.同时对环状碳团簇Cn的能级分布,最高占据轨道HOMO,最低空轨道LUMO及能隙HLGs进行了研究.最后指出,利用环状碳团簇转动能谱位于微波区域的特性,设计出具有低频吸收功能的新型吸波和电磁屏蔽材料.

The study on the vibration-rotational spectra of the planar ring carbon clusters Cn( n 6,10,13,24)

The vibration-rotational spectra of the planar ring carbon clusters Cn ( n = 6,10,13,24 ) have been studied by using B3P86/6- 311g** method. It is shown that the rotational spectra is just in the microwave region, and moves to the low frequency bands with the size increasing of planar ring carbon clusters. Meanwhile, the energy level distribution,high occupied orbits (HOMO), low virtual orbits (LUMO) and their energy level gaps (HLGs) about carbon clusters Cn are investigated. Additionally, it is indicated that the new type materials can be designed, and used to absorb and shield electromagnetic wave, especially, to absorbing low frequency band microwave, making full use of the properties of planar ring carbon clusters whose rotational spectra in the region of microwave.