Skip to main content
SpringerLink
Log in

Molecular mechanics on bonding and non-bonding interactions in (atom@C60)

  • Published:
Science in China Series B: Chemistry Aims and scope Submit manuscript

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.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. Bethune, D. S., Johnson, R. D., Salem, J. R.et al. Atoms in carbon cages: the structure and properties of endohedral fullerenes,Nature, 1993, 336: 123.

    Article  Google Scholar 

  2. Cioslowski, J., Endohedral chemistry: Electronic structures of molecules trapped inside the C60 cage.J. Am. Chem. Soc., 1991, 113: 4139.

    Article  CAS  Google Scholar 

  3. Cioslowski, J., Nanayakkara, A., Endohedral fullerenes: A new class of ferroelectric materials.Phys. Rev. Lett., 1992, 69:2871.

    Article  CAS  Google Scholar 

  4. Liu, J., Iwata, S., Gu, B., Structural properties of the endohedral complex Na+ @C60,J. Phys: Condens. Matter, 1994. 6: L253.

    Article  CAS  Google Scholar 

  5. Zhu, C. B., Yan, J. M., Interaction between the alkali atoms and the C60 cage in the endohedral complexes (Alkali@C60),Chinese Science Bulletin, 1995, 40: 1789.

    CAS  Google Scholar 

  6. Yan, J. M., Zhu, C. B., Interactioin and variation of C60 in endohedral complexes (X@C60) (X = alkali or halogen).J. Mol. Struct. (Theochem.), 1995, 358: 167,

    Article  CAS  Google Scholar 

  7. Zhu, C. B., Yan, J. M., Investigation on the interaction of the halogen atoms with the C60 cage in the halogen-enclosed complexes (Halogen@C60),Chinese Chem. Lett. (in Chinese), 1995, 6: 867.

    CAS  Google Scholar 

  8. Dunlap, B. I., Ballester, J. L., Schmidt, P. P., Interaction between C60 and endohedral alkali atoms,J. Phys. Chem., 1992, 96:9781.

    Article  CAS  Google Scholar 

  9. Wang, L., Alford, J. M., Chai, Y.et al., The electronic structure of Ca@C60,Chem. Phys. Lett., 1993, 207: 354.

    Article  CAS  Google Scholar 

  10. Guo, T., Greory, K. O., Scuseria, G. E., Electronic structure of Cs@C60: Anab initio theoretical study,J. Phys. Chem., 1994, 98: 7745.

    Article  CAS  Google Scholar 

  11. Yannoni, C. S., Bemier, P. P., Bethune, D. S.et al., NMR determination of the bond lengths in C60.I. Am. Chem. Soc., 1991, 113: 3190.

    Article  CAS  Google Scholar 

  12. Zhang, D. R., Wu, J. A., Yan, J. M., Electronic structures of the alkali-containing buckminsterfullerenes (A@C60) (A= Li, Na,K, Rb, Cs) and the halogen-containing buckminsterfullerenes (H@C60) (H = F, Cl, Br. I),J. Mol. Struc. (Theochem.), 1993. 2: 87.

    Google Scholar 

  13. Williams, D. E., Yan, J. M., Point-charge models for molecules derived from least-squares fitting of the electronic potential,Adv. Atomic and Molecular Phys., 1987, 23: 87.

    Article  CAS  Google Scholar 

  14. Anderson, A. B., Grimes, R. W., Hong, S. Y., Toward a better understanding of the atom superposition and electron delocalization molecular orbital theory and a systematic test: Diatomic oxides of the first transition-metal series,J. Phys. Chem., 1987, 91: 4245.

    Article  CAS  Google Scholar 

  15. Busing, W. R..WMIN, A Computer Program to Model Molecules and Crystals in Terms of Potential Energy Functions, Oak Ridge: Oak Ridge National Lab., 1981.

    Google Scholar 

  16. Xu, G. X. Wang, X. Y.,Material Structure (in Chinese), 2nd ed., Beijing: Higher Education Press, 1987.

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Institute of Chemistry, Chinese Academy of Sciences, 100080, Beijing, China

    Chuanbao Zhu, Zhijin Xu & Jimin Yan

Authors
  1. Chuanbao Zhu
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Zhijin Xu
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Jimin Yan
    View author publications

    You can also search for this author in PubMed Google Scholar

Additional information

Project supportt:d by the National Natural Science Foundation of China.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Zhu, C., Xu, Z. & Yan, J. Molecular mechanics on bonding and non-bonding interactions in (atom@C60). Sc. China Ser. B-Chem. 40, 503–511 (1997). https://doi.org/10.1007/BF02875419

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF02875419

Keywords

Search

Navigation