Hybrid DNA-gold nanostructured materials: anab initioapproach

The controlled assembly of metal nanoparticles into macroscopic materials using DNA oligonucleotides has opened new directions of research in nanoscience and nanotechnology. Here, we describe recent ab initio calculations on structural and electronic properties of the subsystems forming these materials: bare and thiol-passivated gold nanoclusters, gold nanowires and fragments of DNA chains. Our results indicate that gold nanoclusters are distorted dramatically by a passivating methylthiol monolayer, that monatomic gold chains are stable in zigzag geometries and that dry acidic λ-DNA is a good insulator. These results provide useful insights towards the complete understanding, design and proper utilization of hybrid DNA-gold nanostructured materials.