Nitrogen Doping Enables Covalent-Like π–π Bonding between Graphenes

Tian, Yong-Hui; Huang, Jingsong; Sheng, Xiaolan; Sumpter, Bobby G.; Yoon, Mina; Kertesz, Miklos

doi:10.1021/acs.nanolett.5b01940

Title: Nitrogen Doping Enables Covalent-Like π–π Bonding between Graphenes

Journal Article · Tue Jul 07 00:00:00 EDT 2015 · Nano Letters

DOI:https://doi.org/10.1021/acs.nanolett.5b01940· OSTI ID:1261464

Tian, Yong-Hui ^[1]; Huang, Jingsong ^[2]; Sheng, Xiaolan ^[1]; Sumpter, Bobby G. ^[2]; Yoon, Mina ^[2]; Kertesz, Miklos ^[3]

Sichuan Univ., Chengdu (China)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Georgetown Univ., Washington, DC (United States)

In neighboring layers of bilayer (and few-layer) graphenes, both AA and AB stacking motifs are known to be separated at a distance corresponding to van der Waals (vdW) interactions. In this Letter, we present for the first time a new aspect of graphene chemistry in terms of a special chemical bonding between the giant graphene "molecules". Through rigorous theoretical calculations, we demonstrate that the N-doped graphenes (NGPs) with various doping levels can form an unusual two-dimensional (2D) pi-pi bonding in bilayer NGPs bringing the neighboring NGPs to significantly reduced interlayer separations. The interlayer binding energies can be enhanced by up to 50% compared to the pristine graphene bilayers that are characterized by only vdW interactions. Such an unusual chemical bonding arises from the pi-pi overlap across the vdW gap while the individual layers maintain their in-plane pi-conjugation and are accordingly planar. Moreover, the existence of the resulting interlayer covalent-like bonding is corroborated by electronic structure calculations and crystal orbital overlap population (COOP) analyses. In NGP-based graphite with the optimal doping level, the NGP layers are uniformly stacked and the 3D bulk exhibits metallic characteristics both in the in-plane and along the stacking directions.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)

Sponsoring Organization:: USDOE Office of Science (SC); National Science Foundation of China; National Science Foundation (NSF)

Grant/Contract Number:: AC05-00OR22725; 21443012; CHE-1006702; AC02-05CH11231

OSTI ID:: 1261464

Journal Information:: Nano Letters, Vol. 15, Issue 8; ISSN 1530-6984

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 28 works

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Title: Nitrogen Doping Enables Covalent-Like π–π Bonding between Graphenes

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