Molecular mechanics on bonding and non-bonding interactions in (atom@C60) |
| |
Authors: | Chuanbao Zhu Zhijin Xu Jimin Yan |
| |
Institution: | (1) Institute of Chemistry, Chinese Academy of Sciences, 100080 Beijing, China |
| |
Abstract: | The interactions between the embedded atom X (X = Li, Na, K, Rb, Cs; F, Cl, Br, I) andC60 cage in the endohedral-form complexes (X@C60) are calculated and discussed according to molecular mechanics from the point of view of the bonding and non-bonding. It
is found from the computational results that for atoms with radii larger than Li’s, their locations with the minimum interaction
in (X@C60) are at the cage center, while atom Li has an off-center location with the minimum interaction deviation of ~0.05 nm, and
the cage-environment in C60 can be regarded as syhero-symmetry in the region with radiusr of ~0.2 nm. It is shown that the interaction between X and C60 cage is of non-bonding characteristic, and this non-bonding interaction is not purely electrostatic. The repulsion and dispersion
in non-bonding interactions should not be neglected, which make important contribution to the location with minimum interaction
of X, at center or off center. Some rules about the variations of interactions with atomic radii have been obtained.
Project supportt:d by the National Natural Science Foundation of China. |
| |
Keywords: | C60 endohedral complex (alkali @ C60) (halogen@ C60) bonding and non-bonding interactions |
本文献已被 SpringerLink 等数据库收录! |
|