An Yi-Peng et al 2010 Chinese Phys. B 19 113402 doi:10.1088/1674-1056/19/11/113402
An Yi-Peng (安义鹏)1, Yang Chuan-Lu (杨传路)1,2, Wang Mei-Shan (王美山)1, Ma Xiao-Guang (马晓光)1 and Wang De-Hua (王德华)1
Show affiliationsUsing density functional theory and quantum transport calculations based on nonequilibum Green's function formalism, we investigate the charge transport properties of endohedral M@C20(M = Na and K) metallofullerenes. Our results show that the conductance of C20 fullerene can be obviously improved by insertion of alkali atom at its centre. Both linear and nonlinear sections are found on the I—V curves of the Au-M@C20-Au two-probe systems. The novel negative differential resistance behaviour is also observed in Na@C20 molecule but not in K@C20.
71.20.Tx Fullerenes and related materials; intercalation compounds
72.80.Rj Fullerenes and related materials
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
Issue 11 (November 2010)
Received 1 March 2010, in final form 6 March 2010
An Yi-Peng (安义鹏) et al 2010 Chinese Phys. B 19 113402
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