Hybrid DNA-gold nanostructured materials: an ab initio approach

The controlled assembly of metal nanoparticles into macroscopic materials u sing DNA oligonucleotides has opened new directions of research in nanoscie nce and nanotechnology. Here, we describe recent ab initio calculations on structural and electronic properties of the subsystems forming these materi als: bare and thiol-passivated gold nanoclusters, gold nanowires and fragme nts of DNA chains. Our results indicate that gold nanoclusters are distorte d dramatically by a passivating methylthiol monolayer, that monatomic gold chains are stable in zigzag geometries and that dry acidic gimel -DNA is a good insulator These results provide useful insights towards the complete u nderstanding, design and proper utilization of hybrid DNA-gold nanostructur ed materials.