A theoretical investigation of the interaction between H,Li, Na,K, and fullerenes |
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Authors: | J D Santos E Longo M E Banja V A A Espinoza C A Taft |
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Abstract: | We studied the interaction between H, Li, Na, and K with one and two C60 molecules using unrestricted Hartree–Fock (UHF) methods. We investigated the effects of distances between the doping atoms and the C60 clusters, total charges, interaction energies, stabilities, HOMO‐LUMO energy differences, charge distribution, and potential energy surfaces. The effect of each doping atom was analyzed and potential technological applications discussed. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 |
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Keywords: | ab initio superconductivity charge distribution fullerenes doping dimers |
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