AM1 treatment of (Li+nH(2))(n=0-5)@C-60 systems

Date

2003-02-01

Author

Türker, Burhan Lemi

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AM1 (unrestricted Hartree-Fock) type semiempirical calculations have been carried out on (Li + nH(2))@C-60 systems having n=0-5. The results predict that these composite structures should be endothermic but stable systems. The Li atom interacts with pi-skeleton of the C-60 structure. The hydrogens inserted into Li@C-60 cage also undergo some interaction. (C) 2002 International Association for Hydrogen Energy. Published by Elsevier Science Ltd. All rights reserved.

Subject Keywords

Hydrogen storage, C-60, (Li + nH(2))@C-60, Fullerenes, Endohedral substitution

URI

https://hdl.handle.net/11511/62310

Journal

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

DOI

https://doi.org/10.1016/s0360-3199(02)00051-4

Collections

Department of Chemistry, Article

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Citation Formats

B. L. Türker, “AM1 treatment of (Li+nH(2))(n=0-5)@C-60 systems,” INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, pp. 223–228, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62310.