Structure and Stability of Endohedral Complexes
X@(HBNH)12
WANG Hong;JIA Jian-Feng;WU Hai-Shun
【期刊名称】《中国化学（英文版）》 【年(卷),期】2006(024)011
【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
are
itthanothers.Moreover,M@(HBNH)12(M=Li,Na,K)species
\the Cs atom (3.9 eV). 【总页数】5页(1509-1513)
【关键词】endohedral complex;inclusion energy;HOMO-LUMO energy gap
【作者】WANG Hong;JIA Jian-Feng;WU Hai-Shun
Structure and Stability of Endohedral Complexes X@(HBNH)12
