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AM1 treatment of (Li+nH(2))(n=0-5)@C-60 systems
Date
2003-02-01
Author
Türker, Burhan Lemi
Metadata
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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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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.