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The molecular legacy of Antoni Gaudí

A paper on novel carbon cage structures, based on models designed by the Spanish architect Antoni Gaudí, has featured in the international ChemistryWorld News. 

One of Antoni Gaudí's polyhedral sculptures (right) has inspired a new class of molecules (left)

The paper, published in late 2015 by Prof. Dage Sundholm, Dr Lukas Wirz and Distinguished Professor Peter Schwerdtfeger proposed a new family of cavernous all-carbon structures. These molecular cage structures are constructed by edge subdivisions and leapfrog transformations from cubic polyhedra or their duals. 

The obtained structures were then optimized at the density functional level. The hollow carbon structures represent a new class of carbon allotropes, which could lead to many interesting applications.

The so-called ‘gaudiene molecule’ is a class of polyhedral molecules, an all-carbon molecule consisting of 72 carbon atoms forming a hollow structure of Oh symmetry.

The name reflects the inspiration for the initial polyhedron concept, which was inspired by the work of the Spanish architect Antoni Gaudí.

Gaudiene can be constructed from a truncated octahedron with two thirds of the edges replaced by –C≣C– units. Quantum chemical calculations showed that β-C72 is an aromatic molecule with a rather large optical gap. It is there that the novel class of hollow carbon structures is proposed 

Gaudienes are more general than carbomers as the insertion of dicarbon units may not take place in every chemical bond.

The work was a truly international effort between collaborators and support in New Zealand, Finland, Denmark, Sweden and Germany.


  • Distinguished Professor Peter Schwerdtfeger

    Distinguished Professor Peter Schwerdtfeger

    Head of New Zealand Institute for Advanced Study
    - New Zealand Institute for Advanced Study


    Distinguished Prof. Peter Schwerdtfeger is the Director of the Theoretical Chemistry and Physics Centre and the Head of the New Zealand Institute for Advanced Study. He has degrees in Chemical Engineering (MEng, Aalen), Chemistry and Mathematics (MSc, PhD, Stuttgart), and held a position as a software analyst at Stuttgart University before receiving a Feodor-Lynen fellowship to join Auckland and the Australian National University. Awards: Hector medal, FRSNZ, Fellow on the International Academy of Quantum Molecular Science, James Cook Fellowship, Humboldt Research Prize, Fukui Medal, Rutherford Medal, Dan Walls Medal. He published over 350 papers and has an h-index of 60.

Schwerdtfeger Group