CAJ | 학술논문

采用密度泛函理论（ density functional theory， DFT）方法中的广义梯度近似（ generalized gradient ap-proximation， GGA），对H20＠C80 F60结构稳定性和电子性质进行了计算研究．结构稳定性研究表明： H20＠C80 F60的反应热为236.73eV，大于H20＠C80 H60的反应热，同时它具有一个3.57eV的较大能隙，说明H20＠C80 F60具有良好的稳定性．电子结构分析表明：H20＠C80 F60的最低未占据轨道主要由H原子贡献，而最高占据轨道主要由C原子和F原子贡献， H20＠C80 F60得电子能力较H20＠C80 H60有了显著增强．此外， H20＠C80 F60与H20＠C80 H60类似，都为闭壳层结构，所有电子均配对，表现为非磁性．
채용밀도범함이론（ density functional theory， DFT）방법중적엄의제도근사（ generalized gradient ap-proximation， GGA），대H20＠C80 F60결구은정성화전자성질진행료계산연구．결구은정성연구표명： H20＠C80 F60적반응열위236.73eV，대우H20＠C80 H60적반응열，동시타구유일개3.57eV적교대능극，설명H20＠C80 F60구유량호적은정성．전자결구분석표명：H20＠C80 F60적최저미점거궤도주요유H원자공헌，이최고점거궤도주요유C원자화F원자공헌， H20＠C80 F60득전자능력교H20＠C80 H60유료현저증강．차외， H20＠C80 F60여H20＠C80 H60유사，도위폐각층결구，소유전자균배대，표현위비자성．
The generalized gradient approximation ( GGA) based on density functional theory ( DFT) was used to analyze the structural stability and electronic properties of H20@C80 F60.The investigation of structural stability indicates that the reactive heat (ΔE) of H20@C80 F60 is 236.73eV, greater than H20@C80 H60 ’ s as well, while the evolution of energy gap of H20@C80 F60 is 3.57eV, these indicates that H20@C80 F60 has good stability so that it’s expected to become a substitute for Ih-C60F60.The electronic structure calculations show that the LUMO of H20@C80 F60 is contributed mainly by the H atoms, while the HOMO of H20@C80 F60 is contributed mainly by the C and F atoms.H20@C80 F60 is more easily to obtain electrons than H20@C80 H60.In addition, the two molecules of H20@C80 H60 and H20@C80 F60 show the character of the closed-shell structures with no magnetic moment.