Controlling nanothread backbone structure through precursor design

TL;DR

This paper uses computational design to control the backbone structure of nanothreads by engineering non-covalent interactions in precursor molecules, enabling the formation of heteroatom chains with potential unique properties.

Contribution

It introduces a novel computational approach to precursor design that directs nanothread backbone structure through non-covalent interactions, expanding the possibilities for nanothread properties.

Findings

Functionalized precursors favor heteroatom chain formation

Control over backbone structure via precursor design

Potential for novel properties from heteroatom chains

Abstract

Nanothreads are 1D carbon-based nanomaterials produced by pressure-induced polymerization of multiply unsaturated (and typically aromatic) precursors with multiple bonds between adjacent precursors. We computationally design non-covalent interactions between functional groups on thread-forming monomers to control the relative stabilities of different nanothread backbones. In particular, functionalized furan or thiophene precursors are identified that favor nanothreads with oxygen or sulfur atoms arrayed along the same side of the thread backbone, rather than on alternating sides as currently seen experimentally for threads formed from unfunctionalized furan or thiophene. This heteroatom chain provides opportunities for unusual properties arising from a sterically compressed one-dimensional chain of p orbitals.