First-principles study on electronic structure of fullerene polymers

The geometrical structures and electronic properties of P66 fullerene-polymer sheets areinvestigated using semiempirical tight-binding calculations and first-principles calculationsbased on the density functional theory. Our results indicate that the sheet becomes metallic when the [2 + 2] cycloadditional bond between the two neighboring P66 polymer chains is stretched. We also examine the electronic structure of the sheet sandwiched between electrodes and found that the sheet exhibits metallic behavior. Copyright (C) 2008 John Wiley & Sons, Ltd.