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|Title:||Bulk properties of alkali doped C60 solids|
Jindal, V K
|Abstract:||The model calculations are presented for potassium, rubidium and cesium doped C60 solids formed by exohedral doping in pure C60 solid. The molecular formula is MnC60, M is the alkali metal (K, Rb and Cs) and n takes integer values 1, 3, 4 and 6. The C60 molecule is modelled as a uniform spherical shell having surface density of carbon atoms. Part of the electrons released by ionized alkali atoms distributed on the C60 molecule making it an anion, while the rest (say x) are assumed to form a delocalised electron gas. This electron gas screens the Coulomb interaction between the various anion and cations. With these assumptions, the total cohesive energy is calculated taking into consideration Van der Waals and screened Coulomb interaction between different ions. We found that the total charge transfer from cation to anion is favoured. Thus ionic character of alkali doped C60 solids is established on the basis of the model. The lattice constant, cohesive energy and Bulk modulus for these systems are in good agreement with other calculation or experimental observations. We make some remarks on phase stability of these solids.|
|ISSN:||0975-1041 (Online); 0019-5596 (Print)|
|Appears in Collections:||IJPAP Vol.43(09) [September 2005]|
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