Acta Phys. -Chim. Sin. ›› 2005, Vol. 21 ›› Issue (05): 479-484.doi: 10.3866/PKU.WHXB20050504

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Structure and Stability of Endohedral Complexes X@B12P12

WU Hai-Shun; ZHANG Zhu-Xia   

  1. Institute of Chemistry and Materials Science,Shanxi Normal University,Linfen   041004
  • Received:2004-09-03 Revised:2004-12-02 Published:2005-05-15
  • Contact: WU Hai-Shun

Abstract: All structures of X@B12P12 (X=Li0/+, Na0/+, K0/+, Be0/2+, Mg0/2+, Ca0/2+, H and He) are optimized at the B3LYP/6-31G-density functional level of theory, and the corresponding frequency calculations at the same level are used to characterize the optimized structures with energy minima without imaginary frequencies. The geometries,natural bond orbitals (NBO). dipole moments, adiabatic ionization potentials, inclusion energies, vibrational frequencies, energy gaps and spin densities are also discussed. The calculations predict that X= Li, Na0/+, K0/+, Mg0/2+, Ca0/2+ and He are in the vicinity of 0.006 nm of the cage center, and Be2+ is displaced by 0.279 nm from the cage center along the threefold axis of B12P12. Be@B12P12 and H@B12P12 have endohedral Be-B and H-B bonds respectively. Except for Li@B12P12, Be2+@B12P12, and He@B12P12, all conformations favor Cs symmetry.

Key words: Endohedral complexes, Dipole moment, Inclusion energies, Energy gap, Spin density