【作者】 张嘉鑫； 张秀荣； 郭文录； 闫浩东； 唐志深； 徐佳彬；

【Author】 Zhang Jia-Xin;Zhang Xiu-Rong;Guo Wen-Lu;Yan Hao-Dong;Tang Zhi-Shen;Xu-Jia-Bin;School of Mathematics and Physics,Jiangsu University of Science and Technology;School of Environmental and Chemical Engineering,Jiangsu University of Science and Technology;

【机构】 江苏科技大学数理学院； 江苏科技大学环境与化学工程学院；

【摘要】 采用密度泛函理论（DFT）中的B3LYP方法,在6-31g基组水平上优化并得到了3C₂₀和3C₂₀H₂的稳定构型,研究了两者基态结构的稳定性和红外（IR）光谱。结果表明:3C₂₀分子的基态结构为三个C₂₀组成的平面三角形结构,3C₂₀H₂的基态结构是在3C₂₀基态结构的基础上在每个C₂₀笼上的外面吸附两个分立的氢原子而成;相对于3C₂₀,3C₂₀H₂化学稳定性和热力学稳定性都有所降低;两者的IR光谱都有多个振动峰。更多还原

【Abstract】 A theoretical study were carried out to investigate the structures,stabilities and IR spectrum of 3C₂₀ and 3C₂₀H₂ clusters using the B3LYP method at the 6-31 G level within DFT（Density Functional Theory）.The results show that the ground-state structure of 3C₂₀ is a plane triangle which is composed by three C₂₀ molecules,while the ground-state structure of 3C₂₀H₂ is obtained on the basis of 3C₂₀ with each C₂₀ molecule adsorbing two discrete H atoms on its outside surface.Both of their IR spectrum have several vibration peaks.But compared to 3 C₂₀,3 C₂₀H₂ is less stable on chemical and thermodynamic aspects.更多还原