Graphene edge from A to Z - and the origins of nanotube chirality

TL;DR

This paper derives an analytical expression for graphene edge energy, revealing how chemical conditions influence edge structure and nanotube chirality, with implications for controlling nanotube properties during nucleation.

Contribution

It introduces a universal analytical model for graphene edge energy that incorporates chemical effects, advancing understanding of nanotube chirality origins.

Findings

Analytical form of graphene edge energy including chemical phase shift

Support from atomistic computations confirming the model

Implications for controlling nanotube chirality chemically

Abstract

The energy of arbitrary graphene edge is derived in analytical form. It contains a "chemical phase shift", determined by the chemical conditions at the edge. Direct atomistic computations support the universal nature of the relationship. Definitive for graphene formation, shapes of the voids or ribbons, this has further important implications for nanotube chirality selection and control by chemical means, at the nucleation stage.