Structure and Stability of Endohedral Complexes X@(HBNH)12

• 来源期刊: 中国化学（英文版）
• 年，卷（期）: 2006,（11）
• 页码范围: 1509-1513
• 页数: 5页
• 语种: 英文

摘要

Using quantum chemistry methods B3LYP/6-31+ +G(d,p) to optimize endohedral complexes X@(HBNH)12(X=Li0/+, Na0/+, K0/+, Be0/2+, Mg0/2+, Ca0/2+, H and He), the geometries with the lowest energy were achieved. Inclusion energy, standard equilibrium constant, natural charge, spin density, ionization potentials, and HOMO-LUMO energy gapwerealsodiscussed. The calculation predicted that X=Na0/+, K0/+, Mg0/2+, Ca0/2+, H and He are nearly located at the center of (HBNH)12 cluster. Li+ lies in less than 0.021 nm departure from the center. Li and Be0/2+dramatically deviate from the center. (HBNH)12 prefers to enclose Li+, Be2+, Mg2+, and Ca2+in itthanothers.Moreover,M@(HBNH)12(M=Li,Na,K)species are "superalkalis" in that they possess lower first ionization potentials than the Cs atom (3.9 eV).