Noble gas endohedral complexes of C-60 buckminsterfullerene
Noble gas endohedral complexes of C-60 buckminsterfullerene
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DOI：
10.1021/jp971323t
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发表时间：
1997-09-18
影响因子：
2.9
通讯作者：
Scuseria, GE
中科院分区：
文献类型：
--
作者：
Darzynkiewicz, RB;Scuseria, GE
采用包含极化函数的基组，在DFT和MP2理论水平上计算了C-60单、多个稀有气体原子络合物的平衡几何构型和结合能(修正基组叠加误差)。B3LYP和MP2给出了类似的van der Waals色散相互作用，预测了He和Ne络合物的排斥能约为1kcal/mol，而较大的惰性气体原子络合物的排斥能更高。正如预期的那样，C-60在所有研究的情况下都对变形具有弹性，富勒烯笼子的几何形状几乎不受内部存在多个惰性气体原子的影响。
Equilibrium geometries and binding energies (corrected for basis set superposition error) of single and multiple noble gas atom complexes of C-60 are calculated at DFT and MP2 levels of theory using basis sets including polarization functions. B3LYP and MP2 give similar van der Waals dispersion interactions, predicting repulsive energies for the He and Ne complexes of about I kcal/mol, and higher energies for the larger noble gas atom complexes. As expected, C-60 is resilient to deformation in all cases studied, with the geometry of the fullerene cage barely affected by the presence of multiple noble gas atoms inside.