Chemical Physics Letters 476, 73-77 (2009)

Linear-scaling first-principles study of a quasicrystalline molecular material

M. Robinson1 and P. D. Haynes2

1Theory of Condensed Matter, Cavendish Laboratory, J.  J. Thomson Avenue, Cambridge CB3 0HE, UK
2Departments of Physics and Materials, Imperial College London, Exhibition Road, London SW7 2AZ, UK

Quasicrystals exhibit long range order without translational periodicity by siting their constituent atoms on the nodes of a quasiperiodic tiling. Zhou and Harris [Z. Zhou, K. D. M. Harris, ChemPhysChem 7 (2006) 1649] have proposed engineering a 2D molecular quasicrystal where each node of a Penrose tiling is occupied by a discrete molecule, the 10,5-coronene. First-principles quantum-mechanical calculations have been performed on the stability and energetics of this molecule using the linear-scaling density-functional theory package onetep. The suitability of the 10,5-coronene as a molecular building block is confirmed and different design strategies are compared.

Last updated: 5 August 2010