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.

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References in corpus (6)

• The electronic properties of graphene
• Energy Gaps in Graphene Nanoribbons
• The structure of suspended graphene sheets
• Self-passivating edge reconstructions of graphene
• Structure, Stability, Edge States and Aromaticity of Graphene Ribbons
• Suppression of spin-polarization in graphene nanoribbon by edge defect and impurity

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