02399nas a2200169   4500008004100000022001400041245008200055210006900137260000800206300001600214490000700230520181800237100001902055700002102074700002002095856011402115       2023                        eng d  a1463-907600aMolecular mechanisms underlying nanowire formation in pristine phthalocyanine0 aMolecular mechanisms underlying nanowire formation in pristine p  cNOV  a30259-302680 v253 a<p>
	Understanding the molecular processes of nanowire self-assembly is crucial for designing and controlling nanoscale structures that could lead to breakthroughs in functional materials. In this work, we focus on pristine phthalocyanines as a representative example of mesogenic supramolecular assemblies and have analyzed the formation of nanowires using classical molecular dynamics simulations. In the simulations, the molecules spontaneously form multi-columnar structures resembling supramolecular polymers that subsequently grow into more ordered aggregates. These self-assemblies are concentration dependent, leading to the formation of multi-columnar, dynamic aggregates at higher concentrations and nanowires at lower concentrations. The multi-columnar assemblies on a whole are more disordered than the nanowires, but have locally ordered domains of parallel facing molecules that can fluctuate while maintaining their overall shape. The nanowire formation at lower concentrations involves the initial interaction and clustering of randomly oriented phthalocyanine molecules, followed by the merging of small clusters into elongated segments and the eventual formation of a stable nanowire. We observe three main conformers in these self-assemblies, the parallel, T-shaped and edge-to-edge stacking of the phthalocyanine dimers. We calculate the underlying free energy landscape and show that the parallel conformers form the most stable configuration which is followed by the T-shaped and edge-to-edge dimer configurations. The findings provide insights into the mechanisms and pathways of nanowire formation and a step towards the understanding of self-assembly processes in supramolecular mesogens. Understanding the molecular processes of nanowire self-assembly of phthalocyanine molecules.</p>
1 aPinjari, Aadil1 aSaraf, Deepashri1 aSengupta, Durba  uhttps://library.ncl.res.in/content/molecular-mechanisms-underlying-nanowire-formation-pristine-phthalocyanine