Growth behavior of La@Sin (n=1-21) metal-encapsulated clusters
Density functional theory involving generalized gradient approximation correlation functional is used to investigate the cluster series La@Sin (n= 1-21). We find that the growth process of La@Sin (n= 1-21) could be divided into three stages: First, La atom adheres to other Si atoms in the size range of 1 ≤n≤ 10; then, La atom is surrounded by Si atoms with basketlike structures in the size range of 11 ≤n≤ 15; finally, La atom is completely encapsulated into the fullerene cage structures in the size range of 16≤n≤21. The growth of fullerene cage starts from La@Si16 and stops at La@Si20. By studying La@Sin+cations and La@Sin-anions, we find that the La atom charge curves of neutral clusters, cations, and anions have a cross point at La@Si12. Adiabatic ionization potential and electron affinity are studied too. Lastly, based on the ground state geometries of La@Sin clusters, we simulate the chemical reaction in which La@SinH2n+cation has been produced and explain why Hiura et al. Phys. Rev. Lett. 86, 1733 (2001) only observed La@SinH2n+(n=1-4) cations in their experiment.
Qi Peng Jiang Shen
Institute of Applied Physics, University of Science and Technology Beijing, Beijing 100083, Peoples Republic of China
国际会议
广州
英文
652-662
2008-11-01（万方平台首次上网日期，不代表论文的发表时间）