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Lanthanide Metals Adsorbed in an Open-Cage Fullerene: First-Principles Calculations

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Abstract:

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. Calculations show that La etc. lanthanide metal atoms can be stably adsorbed on the openings of the fullerenes. The average adsorption energy is about −3.65 eV in which Pr and Nd have relatively large adsorption energy with −4.75 eV and −4.63 eV, respectively. The Gd is stably adsorbed on the side wall near bottom of the fullerene with adsorption energy of −3.05 eV. 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-membered-ring 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 medicine-carrier.

Keywords: FIRST-PRINCIPLE CALCULATION; LANTHANIDES; MAGNETISM; METALLOFULLERENE

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jnn.2012.5871

Publication date: February 1, 2012

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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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