Lanthanide metals adsorbed in an open-cage fullerene: First-principles calculations

摘要

In this paper, the properties of a 12-membered-ring open-cage fullerene, which encapsulate La, Ce, Pr, Nd, Pm, Sm, Eu or Gd, as a guest atom, were calculated using first-principle calculations implemented in the DM0L3 package. Calculations show that La etc. lanthanide metal atoms can be stably adsorbed on the openings of the fullerenes. The average adsorption energy is about-3.65eV in which Pr and Nd have relatively large adsorption energy with 4.75 eV and -4.63eV, respectively. The Gd is stably adsorbed on the side wall near bottom of the fullerene with adsorption energy of-3.05eV. The PDOS of adsorbed lanthanides were analyzed, respectively. Magnetic property of adsorbed lanthanides was also discussed. From the calculation, it is proved that most of the adsorbed lanthanides keep good magnetic property. Finally, vertical ionization potential and vertical electron affinity of the complex compounds were researched. The results show that the possibility of donating electrons of the 12-memberedring open-cage fullerene is significantly affected by the endohedral lanthanide metals. From our calculations, it is believed that the complex compounds could be promising candidates for medicinecarrier.