【摘 要】
：
将原子序数在36号之前的原子内嵌到C60富勒烯碳笼中,形成X@C60(X=原子序数在36号前的原子)结构的内嵌富勒烯,通过密度泛函理论,使用全电子基础6-31G,分别在B3LYP和MP2水平,对
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将原子序数在36号之前的原子内嵌到C60富勒烯碳笼中,形成X@C60(X=原子序数在36号前的原子)结构的内嵌富勒烯,通过密度泛函理论,使用全电子基础6-31G,分别在B3LYP和MP2水平,对内嵌富勒烯X@C60各种可能电子态进行非对称性限制几何优化,并计算出相应的结合能.分析了主族元素及第四周期元素原子内嵌富勒烯结合能的变化情况,结合实验已经合成的化合物进行对比发现,许多单原子内嵌富勒烯是可以合成的.
The atoms before atomic number 36 were embedded in C60 fullerene carbon cage to form the internal fullerene with X @ C60 (X = atomic number in front of No. 36) structure. Through the density functional theory, Using the all-electron basis 6-31G, geometric optimization of asymmetric limit geometry for various possible electronic states of fullerene X @ C60 at B3LYP and MP2 levels, respectively, and the corresponding binding energies were calculated. The main group elements And the fourth cycle of atomic fullerene binding energy changes, combined with experiments have been synthesized compound comparison found that many single-atom fullerenes can be synthesized.
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