Application of Carbon Nanotubes as Electromechanical Sensors ? Results from First-Principles Simulations

Abstract

A combination of First-Principles Density Functional Theory (DFT) and classical molecular dynamics with interatomic potential is used to examine bonding differences between two types of nanotube deformation: 1. bending, and 2. pushing with atomically sharp AFM tips. Bent tubes maintain an all-hexagonal network up to large bending angles. AFM-probed tubes, in contrast, display a more interesting behavior, which depends on the representation of the AFM tip.