title: Quantum manifestations of graphene edge stress and edge instability: a first-principles study.
abstract: We have performed first-principles calculations of graphene edge stresses, which display two interesting quantum manifestations absent from the classical interpretation: the armchair edge stress oscillates with a nanoribbon width, and the zigzag edge stress is noticeably reduced by spin polarization. Such quantum stress effects in turn manifest in mechanical edge twisting and warping instability, showing features not captured by empirical potentials or continuum theory. Edge adsorption of H and Stone-Wales reconstruction are shown to provide alternative mechanisms in relieving the edge compression and hence to stabilize the planar edge structure.
authors.affiliation: Department of Physics, Tsinghua University, Beijing 100084, China.
authors.forename: Bing
authors.initials: B
authors.lastname: Huang
authors.forename: Miao
authors.initials: M
authors.lastname: Liu
authors.forename: Ninghai
authors.initials: N
authors.lastname: Su
authors.forename: Jian
authors.initials: J
authors.lastname: Wu
authors.forename: Wenhui
authors.initials: W
authors.lastname: Duan
authors.forename: Bing-Lin
authors.initials: BL
authors.lastname: Gu
authors.forename: Feng
authors.initials: F
authors.lastname: Liu