摘要：By means of density functional theory computations, we demonstrated that C2H4 is the ideal terminal group for zigzag graphene nanoribbons ( z GNRs) in terms of preserving the edge magnetism with experimental feasibility. The C2H4 terminated z GNRs (C2H4-zGNRs) with pure sp 2 coordinated edges can be stabilized at rather mild experimental conditions, and meanwhile reproduce the electronic and magnetic properties of those hydrogen terminated z GNRs. Interestingly, the electronic structures and relative stability of C2H4- z GNRs with different edge configurations can be well interpreted by employing the Clar's rule. The multiple edge hyperconjugation interactions are responsible for the enhanced stability of the sp 2 coordinated edges of C2H4-zGNRs. Moreover, we demonstrated that even pure sp 2 termination is not a guarantee for edge magnetism, for example, C2H2 termination can couple to the π-electron system of z GNRs, and destroy the magnetism. Our studies would pave the way for the application of z GNRs in spintronics.
