Design of self-assembling mesoscopic Goldberg polyhedra. Issue 20 (19th August 2022)

• Record Type: Journal Article
• Authors: Horvath, Istvan; Wales, David J.; Fejer, Szilard N.
• Is Part Of: Nanoscale advances. Volume 4:Issue 20(2022)
• Page Start: 4272
• Page End: 4278
• Publication Date: 2022-08-19
• Subjects: 620.5
• DOI: 10.1039/d2na00447j
• Languages: English
• ISSNs: 2516-0230

Abstract

Abstract : Simple coulombic and excluded volume interactions can give rise to highly symmetric shells, including tetravalent Goldberg polyhedra, in a model inspired by the shape and interactions of palladium ions complexed with nonlinear bidentate ligands. Abstract : Palladium ions complexed with nonlinear bidentate ligands have been shown to form hollow, spherical shells with high symmetries. We show that such structures can be reproduced using model anisotropic mesoscale building blocks featuring excluded volume and long-range ionic interactions. A linear building block with a central charged particle, in combination with a bent 'ligand' particle with opposite charges at the ends is sufficient to drive the system towards planar coordination, and the charge ratio determines the coordination number. Similar to the molecular systems, the bend in the 'ligand' particle determines the curvature of the shells that these building blocks prefer. Besides reproducing exotic structures such as M30 L60 and M48 L96 tetravalent Goldberg polyhedra, we identify highly cooperative single transition state rearrangements between low-energy competing structures as well, corresponding to rotatory motions of a planar subunit within the spherical shell.