Preserving the Edge Magnetism of Zigzag Graphene Nanoribbons by Ethylene Termination: Insight by Clar's Rule

Li, Y. F. and Zhou, Z. and Cabrera, C. R. and Chen, Z. F.. (2013) Preserving the Edge Magnetism of Zigzag Graphene Nanoribbons by Ethylene Termination: Insight by Clar's Rule. Scientific Reports, 3.

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By means of density functional theory computations, we demonstrated that C2H4 is the ideal terminal group for zigzag graphene nanoribbons (zGNRs) in terms of preserving the edge magnetism with experimental feasibility. The C2H4 terminated zGNRs (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 zGNRs. Interestingly, the electronic structures and relative stability of C2H4-zGNRs 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 pi-electron system of zGNRs, and destroy the magnetism. Our studies would pave the way for the application of zGNRs in spintronics.

Item Type: Article
Additional Information: ISI Document Delivery No.: 166SFTimes Cited: 0Cited Reference Count: 59Li, Yafei Zhou, Zhen Cabrera, Carlos R. Chen, ZhongfangDepartment of Defense W911NF-12-1-0083; NSF in the US EPS-1010094; 111 Project in China B12015; NSF NSEC Center for Hierarchical Manufacturing CHM - CMMI - 0531171Support by Department of Defense (Grant W911NF-12-1-0083) and NSF (Grant EPS-1010094) in the US and the 111 Project (B12015) in China is gratefully acknowledged. CRC acknowledges the financial support of NSF NSEC Center for Hierarchical Manufacturing Grant No. CHM - CMMI - 0531171.Nature publishing groupLondon
Uncontrolled Keywords: form
Collections: Nanomanufacturing Research Collection > Nanomanufacturing Nanoscale Science and Engineering Centers > Center for Hierarchical Manufacturing
Depositing User: Robert Stevens
Date Deposited: 27 Mar 2014
Last Modified: 27 Mar 2014 20:21

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