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

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.