Abstract
Density functional theory and the non-equilibrium Green's function are combined to investigate the co-modulation effect of endohedral Au atom and anchor S atoms on C 20 . In this paper, anchor atoms Au and S are used, respectively, to connect the endohedral fullerene C 20 with Au nanowires, respectively. Both density of states and transmission coefficient as functions of energy and voltage are investigated to evaluate the spin interaction between molecular orbital and itinerant electrons and explain the influence on current–voltage dependence of C 20 . The results show that different combination of endohedral and anchor atoms can promote or inhibit the transmission probability of itinerant electrons. Co-modulation cannot only present more abundant transmission properties but also form spin asymmetric transmission peaks that may perform new nano circuit functions.
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