Title of article
AM1 treatment of (Li+nH2)n=0−5@C60 systems
Author/Authors
Türker، نويسنده , , Lemi، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2003
Pages
6
From page
223
To page
228
Abstract
AM1 (unrestricted Hartree–Fock) type semiempirical calculations have been carried out on (Li+nH2)@C60 systems having n=0–5. The results predict that these composite structures should be endothermic but stable systems. The Li atom interacts with π-skeleton of the C60 structure. The hydrogens inserted into Li@C60 cage also undergo some interaction.
Keywords
Hydrogen storage , Li@C60 , C60 , Endohedral substitution , Fullerenes , (Li+nH2)@C60
Journal title
International Journal of Hydrogen Energy
Serial Year
2003
Journal title
International Journal of Hydrogen Energy
Record number
1649478
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