Molecular orbital density,vibration spectrum and density of states of fullerene C74 molecule are theoretical researched by using density functional theory and nonequilibrium Green' s function. The result shows that energy gap of C74 molecule is no more than 0. 6 eV. Comparing the electronic cloud distribution of C74 molecule in HOMO and LUMO state, it discovers that the electron is only distributed the surface of hemisphere of C74 molecule, and electrons show the better distinct character in bonding process. Infrared and raman spectra of C74 molecule show that Carbon-carbon bond vibration is a only infrared active at some points,and raman active at the others, or infrared and raman active in some frequency areas. Else, when considering the electron spin, the number of maximums with density of states of C74 molecule is increase and the degenerate energy levels is splited.%利用第一性原理的密度泛函理论和非平衡格林函数的方法研究了C74分子的分子轨道密度、振动光谱和态密度.结果显示C74分子的能隙不足0.6eV.比较C74分子的电子云分布发现,在HOMO和LUMO状态下的电子只分布在C74分子的半球表面侧,电子在成键过程中都表现出了较好的离域特性.C74分子的红外光谱和拉曼光谱显示,碳碳键的振动在有些频率处只有红外活性,有些频率处只有拉曼活性,还有一些频率处既有红外又有拉曼活性.另外,考虑电子自旋作用时C74分子态密度的极大值数量有所增加,并使简并的能级发生分裂.
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