Figure 1

[(a), top] Total charge distribution of scattering wave functions ${\Psi }^L$ at the Fermi level when ${\mathrm{C}}_{60}$ is suspended between electrodes. [(a), bottom] Total current distribution. The planes shown are perpendicular to the electrode surfaces and contain the atoms facing the electrodes. (b) Charge distributions of three degenerate LUMOs of isolated ${\mathrm{C}}_{60}$ molecule for $t_{u1,x}$ (top), $t_{u1,y}$ (middle) and $t_{u1,z}$ (bottom). The spheres, lines, and vertical dashed lines represent carbon atoms, C-C bonds, and the edges of the jellium electrodes, respectively. The magnitude of the charge and current densities is represented according to the color bar. In (a), the maximum (minimum) range of the color bar is $3.70(0.0)\times {10}^{-3}\mathrm{e}/\mathrm{eV}{\mathrm{bohr}}^3$ for the charge distribution and $1.14(0.23)\times {10}^{-9}\mathrm{A}/\mathrm{V}{\mathrm{bohr}}^2$ for the current distribution.Reuse & Permissions

Figure 2

[(a), top] Total charge distribution of scattering wave functions ${\Psi }^L$ at the Fermi level. [(a), bottom] Total current distribution. The planes shown, the meanings of the symbols, and the range of the color bars are the same as those in Fig. 1. (b) Similar to (a) but for $(\mathrm{Li}@{\mathrm{C}}_{60}{)}_2$. The yellow spheres are Li atoms.Reuse & Permissions

Figure 3

Energy band structures of (a) pure fullerene chain, (b) endohedral fullerene chain, and (c) Li chain with infinite length. The band structure is shown in a supercell containing one ${\mathrm{C}}_{60}$ molecule or one Li atom. The length of the supercell is 17.19 a.u. and the zero of energy is set to be the Fermi level. The Li atom is placed at the center of the cage in the case of endohedral chain. The solid and dashed curves in (c) represent majority and minority spins, respectively.Reuse & Permissions

Figure 4

Distributions of DOS integrated on plane perpendicular to bridge as functions of relative energy from the Fermi level for (a) $({\mathrm{C}}_{60}{)}_2$ bridge and (b) $(\mathrm{Li}@{\mathrm{C}}_{60}{)}_2$ bridge. The zero of energy is chosen to be the Fermi level. Each contour represents twice or half the density of adjacent contour lines and the lowest contour is $1.47\times {10}^{-5}\mathrm{e}/\mathrm{eV}\mathrm{bohr}$. The vertical dashed lines represent the edge of the jellium electrodes. A schematic diagram of the computational model for the ${\mathrm{C}}_{60}$ dimer is illustrated in (c) as a visual aid.Reuse & Permissions