Title of article :
Metallic coverings of calcium on C60
Author/Authors :
Gong، نويسنده , , X.G. and Kumar، نويسنده , , Vijay، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2001
Pages :
7
From page :
238
To page :
244
Abstract :
We present results of the electronic structure and stability of calcium coverings on C60 using a linear combination of atomic orbitals and the local density functional approximation. Calculations on CaxC60 with x=12, 20 and 32 show partial charge transfer from calcium atoms to C60 and hybridization of the calcium and fullerene states. This leads to (i) a large binding energy of Ca on C60 which decreases with an increasing coverage and (ii) formation of a metallic shell on C60. The large abundance of the Ca32C60 complex is shown to be due to geometric factors in agreement with experiments.
Journal title :
Chemical Physics Letters
Serial Year :
2001
Journal title :
Chemical Physics Letters
Record number :
1774665
Link To Document :
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