Two typical series of C60 embedded complexes (X@C,,) (X = Li, Na, K, Rb, Cs; F, C1, Br, I) have been chosen to study as prototypes, in which the Buckingham potential (exp-6-11 function was applied to calculating the interactions of the atom pairs. The potential parameters are obtained from related c
Interaction and variation of C60 in endohedral complexes (X@C60) (X = alkali or halogen)
โ Scribed by Ji Min Yan; Chuan-Bao Zhu
- Book ID
- 113258758
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 519 KB
- Volume
- 358
- Category
- Article
- ISSN
- 0166-1280
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In this paper, we carry out the calculation on the system (XOCm)(X=Li, Na, K, Rb, Cs; F, C1, Br, I), where the position of X changes along 5 typical symmetry directions. For the calculation of quantum chemistry we use EHMO/ASED method, for the calculation of molecular mechanics we uee Buckingham pot
The interaction on and the rotation of C,, in akali-doped C,, solids, A,A!-,C,, (X = 1,2,3; A, A' = alkali), have been calculated with Buckingham potential model. The results show that the total interaction on C,, changes dramatically when the pure C,, solid is alkali-doped into K,C,,. The interacti