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Structure and Stability of Endohedral Complexes X@(HBNH) 12
Author(s) -
Wang Hong,
Jia JianFeng,
Wu HaiShun
Publication year - 2006
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200690285
Subject(s) - chemistry , ionization energy , atom (system on chip) , ionization , center (category theory) , cluster (spacecraft) , homo/lumo , charge (physics) , ion , crystallography , atomic physics , spin (aerodynamics) , computational chemistry , analytical chemistry (journal) , molecule , thermodynamics , physics , organic chemistry , quantum mechanics , computer science , programming language , embedded system
Using quantum chemistry methods B3LYP/6‐31++G(d,p) to optimize endohedral complexes X@(HBNH) 12 (X=Li 0/+ , Na 0/+ , K 0/+ , Be 0/2+ , Mg 0/2+ , Ca 0/2+ , 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=Na 0/+ , K 0/+ , Mg 0/2+ , Ca 0/2+ , 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 Be 0/2+ dramatically deviate from the center. (HBNH) 12 prefers to enclose Li + , Be 2+ , Mg 2+ , and Ca 2+ 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).