Researchers measure carbon nanotube i...(ent a step further and smaller to get a ...)

Adhesion force graphs showed that the interaction forces vary significantly from one functionality to the next. To understand these measurements, researchers collaborated with a team of computational chemists who performed ab initio simulations of the interactions of functional groups with the sidewall of a zig-zag carbon nanotube. Calculations showed that there was a strong dependence of the interaction strength on the electronic structure of the interacting molecule/CNT system. To the researchers delight, the calculated interaction forces provided an exact match to the experimental results.

This is the first time we were able to make a direct comparison between an experimental measurement of an interaction and an ab initio calculation for a real-world materials system, Noy said. In the past, there has always been a gap between what we could measure in an experiment and what the computational methods could do. It is exciting to be able to bridge that gap.

This research opens up a new capability for nanoscale materials science. The ability to measure interactions on a single functional group level could eliminate much of the guess work that goes into the design of new nanocomposite materials, nanosensors, or molecular assemblies, which in turn could help in building better and stronger materials, and more sensitive devices and sensors in the future.

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