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Investigation of interaction in C 60 embedded complexes (X@C 60 ) (X = alkali or halogen) at a series of radial positions by Buckingham potential function
Author(s) -
Zhu ChuanBao,
Yan JiMin
Publication year - 1996
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(19961115)17:14<1624::aid-jcc4>3.0.co;2-n
Subject(s) - alkali metal , halogen , atom (system on chip) , chemistry , series (stratigraphy) , potential energy , halogen bond , buckingham , atomic physics , computational chemistry , fullerene , interaction energy , crystallography , molecule , physics , quantum mechanics , organic chemistry , paleontology , alkyl , biology , computer science , embedded system
Two typical series of C 60 embedded complexes (X@C 60 ) (X = Li, Na, K, Rb, Cs; F, Cl, Br, I) have been chosen to study as prototypes, in which the Buckingham potential (exp‐6‐1) function was applied to calculating the interactions of the atom pairs. The potential parameters are obtained from related crystals by the simulations using molecular mechanics methods. To utilize the symmetry of the potential field in C 60 , the calculation is carried out along five typical radial directions. The computational results show that the interaction between the embedded atom and the C 60 cage is not purely electrostatic. The repulsive energy, E rep , accounts for from 0.2% to 6.6% (for the alkali series), and from 1.5% to 58% (for the halogen series); the dispersive energy E dis accounts for from 1.2% to 6.5% (for the alkali series), and from 2.2% to 42% (for the halogen series); and the electrostatic energy, E es , accounts for 99% to 87% (for the alkali series) and from 96% to 0% (for the halogen series) when the embedded atom is put at the center of the cage. E rep reaches up to 8% ∼ 35% (alkali), and 16% ∼ 704% (halogen); E dis up to 4% ∼ 16% (alkali) and 7% ∼ 26% (halogen); and E es falls down to about 88% ∼ 49% (alkali), and 96% ∼ 0% (halogen), when the embedded atom deviates 1.8 A from the cage center. The total interactions, E inter , are all attractive for X (X = Li, Na, K, Rb, Cs; F. Cl, Br), but repulsive for the I atom. It is shown that the potential field in the C 60 cage has nearly spherical symmetry in an area with a radius of 1.8 Å around the cage center. The same kinds of interactions for the atoms in the two individual series are compared, and some variation rules are obtained. For (Li@C 60 ), the minimum energy equilibrium point deviates from the center by about 0.5 Å. © 1996 by John Wiley & Sons, Inc.