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- Publisher
- Wiley
- Copyright
- Copyright © 2006 Wiley Subscription Services, Inc., A Wiley Company
- ISSN
- 1001-604X
- eISSN
- 1614-7065
- DOI
- 10.1002/cjoc.200690285
- Publisher site
- See Article on Publisher Site
Abstract
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 gap were also discussed. 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 it than others. 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).
Journal
Chinese Journal of Chemistry – Wiley
Published: Nov 1, 2006
Keywords: ; ;