Ren Xiao Yuan, Liu Zi Yang
Department of Chemistry, Zhejiang University, Hangzhou 310027, China.
J Chem Phys. 2005 Jan 15;122(3):34306. doi: 10.1063/1.1830483.
Structural and electronic properties of S-doped fullerene C58 were calculated systematically via Hartree-Fock self-consistent field (SCF) and density functional B3LYP levels of theory with 6-31G(d) basis set. The most stable C58S represents an open cage structure with a nine-member ring orifice, which provides a large hole for large atoms or small molecules to pass through into the cage. The most stable endohedral S@C58 has the S atom seated near the center of the C58 cage. The calculated highest occupied molecular orbital-lowest unoccupied molecular orbital energy gaps of the isomers lie in the range of 1.42-2.50 eV. The electron affinity and the ionization potential were also presented as an indicator of the kinetic stability. Our results may aid in the design of experimental methods for controlling the nature of fullerene cages (for example, doping, opening, and reclosing them).
通过采用6-31G(d)基组的Hartree-Fock自洽场（SCF）和密度泛函B3LYP理论水平，系统地计算了S掺杂富勒烯C58的结构和电子性质。最稳定的C58S呈现出具有九元环孔的开放笼状结构，该孔为大原子或小分子进入笼内提供了一个大洞。最稳定的内包合物S@C58中，S原子位于C58笼的中心附近。计算得到的异构体的最高占据分子轨道-最低未占据分子轨道能隙在1.42-2.50 eV范围内。还给出了电子亲和能和电离势作为动力学稳定性的指标。我们的结果可能有助于设计控制富勒烯笼性质的实验方法（例如，对其进行掺杂、开孔和重新封闭）。
